| 1 |
gezelter |
1490 |
2004-07-23 15:31 tim |
| 2 |
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| 3 |
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* samples/lipid/5x5.bass: modify 5x5.bass |
| 4 |
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| 5 |
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2004-07-23 15:25 tim |
| 6 |
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| 7 |
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* samples/water/tip3p_ice/: 200.in, tp3.bass: [no log message] |
| 8 |
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| 9 |
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2004-07-23 15:18 tim |
| 10 |
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| 11 |
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* samples/: water/ssde/ssde.bass, argon/500.bass, |
| 12 |
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argon/argonNVT.bass: [no log message] |
| 13 |
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| 14 |
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2004-07-23 15:12 tim |
| 15 |
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| 16 |
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* samples/water/: dimer/two.in, spce/spce.in, ssd/ssd.in, |
| 17 |
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ssde/ssde.in, tip3p_ice/tp3.in, tip4p/tp4.in: add init files |
| 18 |
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| 19 |
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2004-07-23 15:10 tim |
| 20 |
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| 21 |
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* samples/minimizer/: ssdEM.in, tip4p_two.in: add init file |
| 22 |
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| 23 |
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2004-07-23 15:09 tim |
| 24 |
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| 25 |
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* samples/argon/: NVT.bass, argonNVT.bass, argonNVT.in: rename |
| 26 |
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NVT.bass to argonNVT.bass |
| 27 |
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| 28 |
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2004-07-23 15:07 tim |
| 29 |
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| 30 |
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* samples/lipid/5x5.in: add 5x5.in |
| 31 |
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| 32 |
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2004-07-23 15:06 tim |
| 33 |
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| 34 |
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* samples/alkane/: butane.in, init_butane.eor: add butane.in |
| 35 |
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| 36 |
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2004-07-23 14:57 gezelter |
| 37 |
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| 38 |
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* libBASS/Globals.cpp, samples/minimizer/ssdEM.bass, |
| 39 |
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samples/minimizer/tip4p_two.bass: changed minimizer keywords |
| 40 |
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| 41 |
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2004-07-23 14:34 gezelter |
| 42 |
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| 43 |
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* configure, ac-tools/configure.in: fixed typo |
| 44 |
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| 45 |
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2004-07-23 14:32 gezelter |
| 46 |
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| 47 |
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* samples/minimizer/Makefile.in: fixed sample makefile |
| 48 |
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| 49 |
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2004-07-23 14:31 gezelter |
| 50 |
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| 51 |
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* configure, ac-tools/configure.in, samples/minimizer/Makefile.in, |
| 52 |
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samples/minimizer/WATER.frc, samples/minimizer/ssdEM.bass, |
| 53 |
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samples/minimizer/tip4p_two.bass, samples/minimizer/water.mdl: |
| 54 |
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minimizer sample changes |
| 55 |
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| 56 |
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2004-07-23 14:15 gezelter |
| 57 |
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| 58 |
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* configure, ac-tools/configure.in: removed beadLipid |
| 59 |
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| 60 |
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2004-07-23 14:08 tim |
| 61 |
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| 62 |
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* samples/Makefile.in: remove beadLipid |
| 63 |
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| 64 |
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2004-07-23 14:03 chuckv |
| 65 |
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| 66 |
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* samples/metals/: Au_nanoparticle.eor, |
| 67 |
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Au_nanoparticle_coreshell_12-20.bass, |
| 68 |
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Au_nanoparticle_coreshell_12-20.in: Added core-shell nanoparticle |
| 69 |
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files. |
| 70 |
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| 71 |
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2004-07-23 13:51 tim |
| 72 |
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| 73 |
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* samples/water/tip4p/TP4init.in: remove TP4init.in |
| 74 |
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| 75 |
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2004-07-23 13:50 tim |
| 76 |
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| 77 |
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* samples/water/tip4p/: Makefile.in, tp4.bass: change init file |
| 78 |
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name for tip4p and tip3p_ice |
| 79 |
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| 80 |
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2004-07-23 13:48 tim |
| 81 |
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| 82 |
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* samples/water/ssde/: Makefile.in, SSDEinit.in: [no log message] |
| 83 |
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| 84 |
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2004-07-23 13:48 tim |
| 85 |
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| 86 |
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* samples/water/ssd/: Makefile.in, init_ssd.eor, ssd.bass: change |
| 87 |
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init file name for ssd |
| 88 |
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| 89 |
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2004-07-23 13:46 tim |
| 90 |
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| 91 |
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* samples/water/spce/: Makefile.in, SPCEinit.in, spce.bass: remove |
| 92 |
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SPCEInit.in |
| 93 |
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| 94 |
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2004-07-23 13:45 tim |
| 95 |
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| 96 |
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* samples/water/dimer/: Makefile.in, two.bass, two.init: change |
| 97 |
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names for init file |
| 98 |
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| 99 |
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2004-07-23 13:40 tim |
| 100 |
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| 101 |
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* samples/lipid/: 5x5.bass, 5x5.eor, Makefile.in, init_5x5.eor: |
| 102 |
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change init file name in lipid directory |
| 103 |
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| 104 |
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2004-07-23 13:36 tim |
| 105 |
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| 106 |
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* samples/argon/init_argon.eor: remove init_argon.eor |
| 107 |
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| 108 |
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2004-07-23 13:34 tim |
| 109 |
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| 110 |
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* samples/: alkane/Makefile.in, alkane/butane.bass, |
| 111 |
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alkane/butane.eor, argon/500.eor, argon/ar864.eor: [no log message] |
| 112 |
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| 113 |
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2004-07-23 13:33 tim |
| 114 |
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| 115 |
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* samples/argon/Makefile.in: remove eor file |
| 116 |
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| 117 |
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2004-07-23 13:31 tim |
| 118 |
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| 119 |
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* samples/argon/: Makefile.in, argon.bass, argon.eor, argonEM.bass: |
| 120 |
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change names for argon |
| 121 |
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| 122 |
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2004-07-23 11:47 tim |
| 123 |
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| 124 |
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* samples/water/ssde/SSDEinit.in: [no log message] |
| 125 |
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| 126 |
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2004-07-23 11:45 tim |
| 127 |
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| 128 |
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* samples/water/ssde/SSDEinit.in: add init file for ssde |
| 129 |
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| 130 |
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2004-07-23 11:43 chuckv |
| 131 |
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| 132 |
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* libmdtools/calc_eam.F90: Fixed bug in calc_eam with mixtures and |
| 133 |
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cutoffs associated with mixture. |
| 134 |
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| 135 |
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2004-07-23 10:35 tim |
| 136 |
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| 137 |
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* libmdtools/: AtomVisitor.cpp, AtomVisitor.hpp: support SSD_E |
| 138 |
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SSD_RF SSD1 |
| 139 |
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| 140 |
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2004-07-23 09:53 tim |
| 141 |
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| 142 |
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* libmdtools/AtomVisitor.cpp: SSDVisitor support SSD_RF, SSD_E, |
| 143 |
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SSD1 now |
| 144 |
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| 145 |
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2004-07-23 09:19 tim |
| 146 |
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| 147 |
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* libmdtools/ZConsReader.cpp: remove ^M from ZConsReader.cpp |
| 148 |
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| 149 |
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2004-07-23 09:18 tim |
| 150 |
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| 151 |
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* samples/lipid/5x5.bass: remove unsupport keyword |
| 152 |
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| 153 |
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2004-07-22 16:01 chuckv |
| 154 |
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| 155 |
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* samples/metals/: init_Au_bulk.in, init_Au_nanoparticle.in: |
| 156 |
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Changed init files to be more OOPSE like... |
| 157 |
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| 158 |
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2004-07-22 10:11 gezelter |
| 159 |
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| 160 |
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* configure, ac-tools/configure.in: added sample directory |
| 161 |
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| 162 |
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2004-07-22 10:06 chrisfen |
| 163 |
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| 164 |
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* src/Makefile.in: fixed icc7 incompatibility in linking |
| 165 |
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| 166 |
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2004-07-21 17:03 chrisfen |
| 167 |
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| 168 |
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* samples/water/: Makefile.in, tip3p_ice/200.in, |
| 169 |
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tip3p_ice/Makefile.in, tip3p_ice/tp3.bass, tip3p_ice/water.mdl: |
| 170 |
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Added tip3p_ice to Makefile |
| 171 |
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| 172 |
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2004-07-21 16:46 chuckv |
| 173 |
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| 174 |
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* samples/metals/: Au.bass, Au.eor, Au_bulk_FBD.bass, |
| 175 |
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Au_bulk_voter.bass, Au_nanoparticle.bass, Au_nanoparticle.eor, |
| 176 |
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init_Au_bulk.in, init_Au_nanoparticle.in, init_au.in: Added sample |
| 177 |
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files for bulk metals and a bass file for both voter and FBD |
| 178 |
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formulations of EAM. |
| 179 |
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| 180 |
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2004-07-21 14:53 gezelter |
| 181 |
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| 182 |
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* samples/water/dimer/two.bass: Checked a bug where eor file wasn't |
| 183 |
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being written at the end of the run |
| 184 |
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| 185 |
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2004-07-21 14:53 gezelter |
| 186 |
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| 187 |
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* libmdtools/Integrator.cpp: Fixed a bug where eor file wasn't |
| 188 |
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being written at the end of the run |
| 189 |
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| 190 |
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2004-07-21 09:11 gezelter |
| 191 |
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| 192 |
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* README: [no log message] |
| 193 |
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| 194 |
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2004-07-21 09:08 gezelter |
| 195 |
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| 196 |
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* samples/argon/machines: cleaning up for export |
| 197 |
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| 198 |
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2004-07-21 09:04 gezelter |
| 199 |
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| 200 |
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* NEWS, README: cleaning up for export |
| 201 |
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| 202 |
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2004-07-21 08:45 gezelter |
| 203 |
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| 204 |
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* configure, ac-tools/configure.in: removing staticProps from cvs |
| 205 |
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tree |
| 206 |
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| 207 |
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2004-07-20 12:07 gezelter |
| 208 |
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| 209 |
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* configure, ac-tools/aclocal.m4, utils/Makefile.in, |
| 210 |
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utils/quickLate.c, utils/sysbuilder/Makefile.in: [no log message] |
| 211 |
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| 212 |
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2004-07-20 10:17 gezelter |
| 213 |
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| 214 |
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* configure, ac-tools/aclocal.m4, ac-tools/configure.in, |
| 215 |
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third-party/gnugetopt.h, utils/getopt.c, utils/getopt1.c, |
| 216 |
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utils/gnugetopt.h: fixing getopt_long |
| 217 |
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| 218 |
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2004-07-19 16:58 gezelter |
| 219 |
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| 220 |
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* configure, ac-tools/configure.in, libmdtools/ReadWrite.hpp, |
| 221 |
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libmdtools/ZConsWriter.hpp, src/Makefile.in, |
| 222 |
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third-party/gnugetopt.h, utils/Dump2XYZCmd.c, utils/Make.dep, |
| 223 |
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utils/Makefile.in, utils/sysbuilder/Makefile.in, |
| 224 |
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utils/sysbuilder/latticeBuilder.cpp: [no log message] |
| 225 |
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| 226 |
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2004-07-19 16:52 tim |
| 227 |
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| 228 |
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* utils/quickLate.c: minor fix of format string in quicklate.c |
| 229 |
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| 230 |
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2004-07-19 16:30 tim |
| 231 |
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| 232 |
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* utils/zsub: remove zsub from cvs tree |
| 233 |
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| 234 |
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2004-07-19 16:25 tim |
| 235 |
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| 236 |
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* libmdtools/ZConstraint.cpp, utils/Dump2XYZ.cpp: remove some |
| 237 |
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comment lines |
| 238 |
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| 239 |
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2004-07-19 16:00 tim |
| 240 |
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| 241 |
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* libmdtools/OOPSEMinimizer.hpp: remove an extra semicolon from |
| 242 |
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OOPSEMinimizer.hpp |
| 243 |
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| 244 |
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2004-07-19 13:55 gezelter |
| 245 |
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| 246 |
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* libBASS/y.tab.h: Shouldn't have been in CVS |
| 247 |
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| 248 |
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2004-07-19 13:54 gezelter |
| 249 |
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| 250 |
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* libBASS/y.tab.h, libmdtools/ForceFields.cpp: Fix for |
| 251 |
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thermodynamic integration of rigid bodies |
| 252 |
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| 253 |
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2004-07-19 12:00 gezelter |
| 254 |
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| 255 |
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* libBASS/: BASSlex.c, BASSyacc.c, BASSyacc.h: These can be |
| 256 |
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generated via lex and yacc at compile time |
| 257 |
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| 258 |
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2004-07-19 11:47 gezelter |
| 259 |
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| 260 |
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* libBASS/BASSlex.c, libBASS/BASSyacc.c, libBASS/BASSyacc.h, |
| 261 |
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libBASS/make_nodes.c, libBASS/y.tab.h, libmdtools/Makefile.in, |
| 262 |
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libmdtools/MatVec3.c, src/Makefile.in: [no log message] |
| 263 |
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| 264 |
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2004-07-19 11:32 gezelter |
| 265 |
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| 266 |
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* configure, ac-tools/aclocal.m4, ac-tools/configure.in, |
| 267 |
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third-party/gnugetopt.h, utils/Makefile.in, |
| 268 |
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utils/sysbuilder/Makefile.in: changes for gnu getopt and fixed |
| 269 |
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SPRNG configure script |
| 270 |
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| 271 |
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2004-07-16 16:49 gezelter |
| 272 |
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| 273 |
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* libBASS/: BASSlex.c, BASSyacc.c, BASSyacc.h: fixing for machines |
| 274 |
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that don't have lex and yacc |
| 275 |
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| 276 |
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2004-07-16 15:55 gezelter |
| 277 |
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| 278 |
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* Makefile: Makefiles don't belong in cvs repository |
| 279 |
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| 280 |
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2004-07-16 15:54 gezelter |
| 281 |
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| 282 |
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* Makefile, forceFields/Makefile, libBASS/Makefile, |
| 283 |
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libmdtools/Makefile, samples/Makefile, src/Makefile, |
| 284 |
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third-party/Makefile, utils/Makefile, utils/sysbuilder/Makefile: |
| 285 |
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Makefiles don't belong in repository |
| 286 |
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| 287 |
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2004-07-16 15:49 gezelter |
| 288 |
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| 289 |
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* samples/: alkane/Makefile, argon/Makefile, lipid/Makefile, |
| 290 |
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metals/Makefile: Makefiles don't belong in repository |
| 291 |
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| 292 |
|
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2004-07-16 15:20 chrisfen |
| 293 |
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| 294 |
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* Makefile, configure, ac-tools/configure.in, forceFields/Makefile, |
| 295 |
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libBASS/Makefile, libmdtools/Makefile, samples/alkane/Makefile, |
| 296 |
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samples/argon/Makefile, samples/lipid/Makefile, |
| 297 |
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samples/metals/Makefile, src/Makefile, utils/Makefile, |
| 298 |
|
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utils/sysbuilder/Makefile: Updated configure for new samples |
| 299 |
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| 300 |
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2004-07-16 14:57 chrisfen |
| 301 |
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| 302 |
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* samples/water/tip4p/Makefile.in: tip4p makefile.in added |
| 303 |
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| 304 |
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2004-07-16 14:57 chrisfen |
| 305 |
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| 306 |
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* samples/water/ssde/: 256init.in, Makefile.in, ssde.bass: ssde |
| 307 |
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makefile.in added |
| 308 |
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| 309 |
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2004-07-16 14:57 chrisfen |
| 310 |
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| 311 |
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* samples/water/ssd/: Makefile.in, init_ssd.eor, ssd.bass, |
| 312 |
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water.mdl: ssd files sorted added |
| 313 |
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| 314 |
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2004-07-16 14:57 chrisfen |
| 315 |
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| 316 |
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* samples/water/spce/Makefile.in: spce makefile.in added |
| 317 |
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| 318 |
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2004-07-16 14:56 chrisfen |
| 319 |
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| 320 |
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* samples/water/dimer/: Makefile.in, two.bass, two.init, water.mdl: |
| 321 |
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dimer files added |
| 322 |
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| 323 |
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2004-07-16 14:56 chrisfen |
| 324 |
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| 325 |
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* samples/water/: 200.in, Makefile, Makefile.in, init_ssd.eor, |
| 326 |
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spce.bass, spce.eor, ssd.bass, ssd.eor, tim.bass, tim.eor, |
| 327 |
|
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tim.init, tim.xyz, tip3p.bass, tip3p.eor, tip3p.init, two.bass, |
| 328 |
|
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two.eor, two.init, two.xyz, water.mdl: Cleaned up this file |
| 329 |
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considerably |
| 330 |
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| 331 |
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2004-07-16 13:57 gezelter |
| 332 |
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| 333 |
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* AUTHORS, ChangeLog, LICENSE, Makefile, Makefile.in, NEWS, README, |
| 334 |
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configure, ac-tools/Make.conf.in, ac-tools/aclocal.m4, |
| 335 |
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ac-tools/config.guess, ac-tools/config.sub, ac-tools/configure.in, |
| 336 |
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ac-tools/fortran90.m4, ac-tools/install-sh, ac-tools/shtool, |
| 337 |
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forceFields/Ag.VC.funcfl, forceFields/Ag.u3.funcfl, |
| 338 |
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forceFields/Ag.u6.funcfl, forceFields/Al.VC.funcfl, |
| 339 |
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forceFields/Au.VC.funcfl, forceFields/Au.u3.funcfl, |
| 340 |
|
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forceFields/Au.u6.funcfl, forceFields/Cu.VC.funcfl, |
| 341 |
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forceFields/Cu.u3.funcfl, forceFields/Cu.u6.funcfl, |
| 342 |
|
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forceFields/DUFF.frc, forceFields/DipoleTest.frc, |
| 343 |
|
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forceFields/EAM.VC.frc, forceFields/EAM.frc, |
| 344 |
|
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forceFields/EAM.u3.frc, forceFields/EAM.u6.frc, |
| 345 |
|
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forceFields/LJFF.frc, forceFields/Makefile, |
| 346 |
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forceFields/Makefile.in, forceFields/Ni.VC.funcfl, |
| 347 |
|
|
forceFields/Ni.u3.funcfl, forceFields/Ni.u6.funcfl, |
| 348 |
|
|
forceFields/Pd.VC.funcfl, forceFields/Pd.u3.funcfl, |
| 349 |
|
|
forceFields/Pd.u6.funcfl, forceFields/Pt.VC.funcfl, |
| 350 |
|
|
forceFields/Pt.u3.funcfl, forceFields/Pt.u6.funcfl, |
| 351 |
|
|
forceFields/WATER.frc, libBASS/AtomStamp.cpp, |
| 352 |
|
|
libBASS/AtomStamp.hpp, libBASS/BASS_interface.cpp, |
| 353 |
|
|
libBASS/BASS_interface.h, libBASS/BASS_parse.c, |
| 354 |
|
|
libBASS/BASS_parse.h, libBASS/BASSlex.l, libBASS/BASSyacc.y, |
| 355 |
|
|
libBASS/BendStamp.cpp, libBASS/BendStamp.hpp, |
| 356 |
|
|
libBASS/BondStamp.cpp, libBASS/BondStamp.hpp, |
| 357 |
|
|
libBASS/Component.cpp, libBASS/Component.hpp, |
| 358 |
|
|
libBASS/CutoffGroupStamp.cpp, libBASS/CutoffGroupStamp.hpp, |
| 359 |
|
|
libBASS/Globals.cpp, libBASS/Globals.hpp, libBASS/LinkedAssign.cpp, |
| 360 |
|
|
libBASS/LinkedAssign.hpp, libBASS/LinkedCommand.cpp, |
| 361 |
|
|
libBASS/LinkedCommand.hpp, libBASS/Make.dep, |
| 362 |
|
|
libBASS/MakeStamps.cpp, libBASS/MakeStamps.hpp, libBASS/Makefile, |
| 363 |
|
|
libBASS/Makefile.in, libBASS/MoleculeStamp.cpp, |
| 364 |
|
|
libBASS/MoleculeStamp.hpp, libBASS/RigidBodyStamp.cpp, |
| 365 |
|
|
libBASS/RigidBodyStamp.hpp, libBASS/TorsionStamp.cpp, |
| 366 |
|
|
libBASS/TorsionStamp.hpp, libBASS/ZconStamp.cpp, |
| 367 |
|
|
libBASS/ZconStamp.hpp, libBASS/config.h.in, libBASS/fError.c, |
| 368 |
|
|
libBASS/interface.c, libBASS/make_nodes.c, libBASS/make_nodes.h, |
| 369 |
|
|
libBASS/mpiBASS.c, libBASS/mpiBASS.h, libBASS/node_list.h, |
| 370 |
|
|
libBASS/parse_interface.h, libBASS/parse_me.h, |
| 371 |
|
|
libBASS/parse_tree.c, libBASS/parse_tree.h, libBASS/simError.c, |
| 372 |
|
|
libBASS/simError.h, libBASS/y.tab.h, libBASS/MPIobj/dummy, |
| 373 |
|
|
libBASS/obj/dummy, libmdtools/AbstractClasses.hpp, |
| 374 |
|
|
libmdtools/AllIntegrator.hpp, libmdtools/Atom.cpp, |
| 375 |
|
|
libmdtools/Atom.hpp, libmdtools/AtomVisitor.cpp, |
| 376 |
|
|
libmdtools/AtomVisitor.hpp, libmdtools/BaseVisitor.hpp, |
| 377 |
|
|
libmdtools/Bend.cpp, libmdtools/BendExtensions.cpp, |
| 378 |
|
|
libmdtools/Bond.cpp, libmdtools/BondExtensions.cpp, |
| 379 |
|
|
libmdtools/CGFamilyMinimizer.cpp, libmdtools/CompositeVisitor.cpp, |
| 380 |
|
|
libmdtools/CompositeVisitor.hpp, libmdtools/CutoffGroup.hpp, |
| 381 |
|
|
libmdtools/DUFF.cpp, libmdtools/DirectionalAtom.cpp, |
| 382 |
|
|
libmdtools/DirectionalAtom.hpp, libmdtools/DumpReader.cpp, |
| 383 |
|
|
libmdtools/DumpWriter.cpp, libmdtools/EAM_FF.cpp, |
| 384 |
|
|
libmdtools/Euler3.cpp, libmdtools/Euler3.hpp, |
| 385 |
|
|
libmdtools/Exclude.cpp, libmdtools/Exclude.hpp, |
| 386 |
|
|
libmdtools/ForceFields.cpp, libmdtools/ForceFields.hpp, |
| 387 |
|
|
libmdtools/GenericData.cpp, libmdtools/GenericData.hpp, |
| 388 |
|
|
libmdtools/GhostBend.cpp, libmdtools/InitializeFromFile.cpp, |
| 389 |
|
|
libmdtools/Integrator.cpp, libmdtools/Integrator.hpp, |
| 390 |
|
|
libmdtools/LJFF.cpp, libmdtools/Make.dep, libmdtools/Makefile, |
| 391 |
|
|
libmdtools/Makefile.in, libmdtools/MatVec3.c, libmdtools/MatVec3.h, |
| 392 |
|
|
libmdtools/MinimizerParameterSet.hpp, libmdtools/Molecule.cpp, |
| 393 |
|
|
libmdtools/Molecule.hpp, libmdtools/NPT.cpp, libmdtools/NPTf.cpp, |
| 394 |
|
|
libmdtools/NPTi.cpp, libmdtools/NPTxyz.cpp, libmdtools/NVT.cpp, |
| 395 |
|
|
libmdtools/OOPSEMinimizer.cpp, libmdtools/OOPSEMinimizer.hpp, |
| 396 |
|
|
libmdtools/OtherVisitor.cpp, libmdtools/OtherVisitor.hpp, |
| 397 |
|
|
libmdtools/PRCG.cpp, libmdtools/ReadWrite.hpp, |
| 398 |
|
|
libmdtools/Restraints.cpp, libmdtools/Restraints.hpp, |
| 399 |
|
|
libmdtools/RigidBody.cpp, libmdtools/RigidBody.hpp, |
| 400 |
|
|
libmdtools/RigidBodyVisitor.cpp, libmdtools/RigidBodyVisitor.hpp, |
| 401 |
|
|
libmdtools/SDMinimizer.cpp, libmdtools/SRI.hpp, |
| 402 |
|
|
libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp, |
| 403 |
|
|
libmdtools/SimSetup.cpp, libmdtools/SimSetup.hpp, |
| 404 |
|
|
libmdtools/SimState.cpp, libmdtools/SimState.hpp, |
| 405 |
|
|
libmdtools/SkipList.cpp, libmdtools/SkipList.hpp, |
| 406 |
|
|
libmdtools/StatWriter.cpp, libmdtools/StreamTokenizer.cpp, |
| 407 |
|
|
libmdtools/StreamTokenizer.hpp, libmdtools/StringUtils.c, |
| 408 |
|
|
libmdtools/StringUtils.h, libmdtools/StuntDouble.cpp, |
| 409 |
|
|
libmdtools/StuntDouble.hpp, libmdtools/Thermo.cpp, |
| 410 |
|
|
libmdtools/Thermo.hpp, libmdtools/Torsion.cpp, |
| 411 |
|
|
libmdtools/TorsionExtensions.cpp, libmdtools/TypeInfo.hpp, |
| 412 |
|
|
libmdtools/Utility.cpp, libmdtools/Utility.hpp, |
| 413 |
|
|
libmdtools/WATER.cpp, libmdtools/ZConsReader.cpp, |
| 414 |
|
|
libmdtools/ZConsReader.hpp, libmdtools/ZConsWriter.cpp, |
| 415 |
|
|
libmdtools/ZConsWriter.hpp, libmdtools/ZConstraint.cpp, |
| 416 |
|
|
libmdtools/ZconsVisitor.cpp, libmdtools/ZconsVisitor.hpp, |
| 417 |
|
|
libmdtools/atype_module.F90, libmdtools/calc_LJ_FF.F90, |
| 418 |
|
|
libmdtools/calc_charge_charge.F90, |
| 419 |
|
|
libmdtools/calc_dipole_dipole.F90, libmdtools/calc_eam.F90, |
| 420 |
|
|
libmdtools/calc_gb.F90, libmdtools/calc_reaction_field.F90, |
| 421 |
|
|
libmdtools/calc_sticky_pair.F90, libmdtools/config.h.in, |
| 422 |
|
|
libmdtools/definitions_module.F90, libmdtools/do_Forces.F90, |
| 423 |
|
|
libmdtools/fForceField.h, libmdtools/fSimulation.h, |
| 424 |
|
|
libmdtools/fSwitchingFunction.h, libmdtools/forceFactory.hpp, |
| 425 |
|
|
libmdtools/force_globals.F90, libmdtools/fortranWrapDefines.hpp, |
| 426 |
|
|
libmdtools/fortranWrappers.cpp, libmdtools/fortranWrappers.hpp, |
| 427 |
|
|
libmdtools/mdProfile.cpp, libmdtools/mdProfile.hpp, |
| 428 |
|
|
libmdtools/mpiComponentPlan.h, libmdtools/mpiForceField.c, |
| 429 |
|
|
libmdtools/mpiForceField.h, libmdtools/mpiSimulation.cpp, |
| 430 |
|
|
libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, |
| 431 |
|
|
libmdtools/neighborLists.F90, libmdtools/notifyCutoffs.F90, |
| 432 |
|
|
libmdtools/oopseMPI_module.F90, libmdtools/randomSPRNG.cpp, |
| 433 |
|
|
libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90, |
| 434 |
|
|
libmdtools/status_module.F90, libmdtools/switch_module.F90, |
| 435 |
|
|
libmdtools/timing.F90, libmdtools/vector_class.F90, |
| 436 |
|
|
libmdtools/wrappers.F90, libmdtools/MPIobj/dummy, |
| 437 |
|
|
libmdtools/obj/dummy, samples/Makefile, samples/Makefile.in, |
| 438 |
|
|
samples/alkane/Makefile, samples/alkane/Makefile.in, |
| 439 |
|
|
samples/alkane/alkanes.mdl, samples/alkane/butane.bass, |
| 440 |
|
|
samples/alkane/butane.eor, samples/alkane/init_butane.eor, |
| 441 |
|
|
samples/argon/500.bass, samples/argon/500.eor, |
| 442 |
|
|
samples/argon/500.in, samples/argon/Makefile, |
| 443 |
|
|
samples/argon/Makefile.in, samples/argon/NVT.bass, |
| 444 |
|
|
samples/argon/ar864.bass, samples/argon/ar864.eor, |
| 445 |
|
|
samples/argon/ar864.in, samples/argon/argon.bass, |
| 446 |
|
|
samples/argon/argon.eor, samples/argon/argonEM.bass, |
| 447 |
|
|
samples/argon/init_argon.eor, samples/argon/lj.mdl, |
| 448 |
|
|
samples/argon/machines, samples/lipid/5x5.bass, |
| 449 |
|
|
samples/lipid/5x5.eor, samples/lipid/Makefile, |
| 450 |
|
|
samples/lipid/Makefile.in, samples/lipid/init_5x5.eor, |
| 451 |
|
|
samples/lipid/lipid.mdl, samples/lipid/water.mdl, |
| 452 |
|
|
samples/metals/Au.bass, samples/metals/Au.eor, |
| 453 |
|
|
samples/metals/Makefile, samples/metals/Makefile.in, |
| 454 |
|
|
samples/metals/init_au.in, samples/metals/metals.mdl, |
| 455 |
|
|
samples/water/200.in, samples/water/Makefile, |
| 456 |
|
|
samples/water/Makefile.in, samples/water/init_ssd.eor, |
| 457 |
|
|
samples/water/spce.bass, samples/water/spce.eor, |
| 458 |
|
|
samples/water/ssd.bass, samples/water/ssd.eor, |
| 459 |
|
|
samples/water/tim.bass, samples/water/tim.eor, |
| 460 |
|
|
samples/water/tim.init, samples/water/tim.xyz, |
| 461 |
|
|
samples/water/tip3p.bass, samples/water/tip3p.eor, |
| 462 |
|
|
samples/water/tip3p.init, samples/water/two.bass, |
| 463 |
|
|
samples/water/two.eor, samples/water/two.init, |
| 464 |
|
|
samples/water/two.xyz, samples/water/water.mdl, |
| 465 |
|
|
samples/water/spce/SPCEinit.in, samples/water/spce/spce.bass, |
| 466 |
|
|
samples/water/spce/water.mdl, samples/water/ssde/256init.in, |
| 467 |
|
|
samples/water/ssde/ssde.bass, samples/water/ssde/water.mdl, |
| 468 |
|
|
samples/water/tip4p/TP4init.in, samples/water/tip4p/tp4.bass, |
| 469 |
|
|
samples/water/tip4p/water.mdl, scripts/cleanSrc, scripts/cvs2cl.pl, |
| 470 |
|
|
scripts/sfmakedepend, src/Make.dep, src/Makefile, src/Makefile.in, |
| 471 |
|
|
src/oopse.cpp, src/oose.cpp, src/MPIobj/dummy, src/obj/dummy, |
| 472 |
|
|
third-party/Makefile, third-party/Makefile.in, |
| 473 |
|
|
third-party/mt19937ar.c, utils/Dump2XYZ.cpp, utils/Dump2XYZ.ggo, |
| 474 |
|
|
utils/Dump2XYZCmd.c, utils/Dump2XYZCmd.h, utils/Make.dep, |
| 475 |
|
|
utils/Makefile, utils/Makefile.in, utils/quickLate.c, utils/zsub, |
| 476 |
|
|
utils/MPIobj/placeHolder, utils/obj/placeHolder, |
| 477 |
|
|
utils/sysbuilder/Make.dep, utils/sysbuilder/Makefile, |
| 478 |
|
|
utils/sysbuilder/Makefile.in, utils/sysbuilder/MoLocator.cpp, |
| 479 |
|
|
utils/sysbuilder/MoLocator.hpp, utils/sysbuilder/cmdline.c, |
| 480 |
|
|
utils/sysbuilder/cmdline.h, utils/sysbuilder/latticeBilayer.cpp, |
| 481 |
|
|
utils/sysbuilder/latticeBuilder.cpp, |
| 482 |
|
|
utils/sysbuilder/latticeBuilder.hpp, |
| 483 |
|
|
utils/sysbuilder/nanoBuilder.cpp, utils/sysbuilder/nanoBuilder.hpp, |
| 484 |
|
|
utils/sysbuilder/randomBilayer.cpp, utils/sysbuilder/sysBuild.cpp, |
| 485 |
|
|
utils/sysbuilder/sysBuild.ggo, utils/sysbuilder/sysBuild.hpp, |
| 486 |
|
|
utils/sysbuilder/MPIobj/placeHolder, |
| 487 |
|
|
utils/sysbuilder/obj/placeHolder: Initial import of OOPSE-1.0 |
| 488 |
|
|
source tree |
| 489 |
|
|
|
| 490 |
|
|
2004-07-16 13:57 gezelter |
| 491 |
|
|
|
| 492 |
|
|
* AUTHORS, ChangeLog, LICENSE, Makefile, Makefile.in, NEWS, README, |
| 493 |
|
|
configure, ac-tools/Make.conf.in, ac-tools/aclocal.m4, |
| 494 |
|
|
ac-tools/config.guess, ac-tools/config.sub, ac-tools/configure.in, |
| 495 |
|
|
ac-tools/fortran90.m4, ac-tools/install-sh, ac-tools/shtool, |
| 496 |
|
|
forceFields/Ag.VC.funcfl, forceFields/Ag.u3.funcfl, |
| 497 |
|
|
forceFields/Ag.u6.funcfl, forceFields/Al.VC.funcfl, |
| 498 |
|
|
forceFields/Au.VC.funcfl, forceFields/Au.u3.funcfl, |
| 499 |
|
|
forceFields/Au.u6.funcfl, forceFields/Cu.VC.funcfl, |
| 500 |
|
|
forceFields/Cu.u3.funcfl, forceFields/Cu.u6.funcfl, |
| 501 |
|
|
forceFields/DUFF.frc, forceFields/DipoleTest.frc, |
| 502 |
|
|
forceFields/EAM.VC.frc, forceFields/EAM.frc, |
| 503 |
|
|
forceFields/EAM.u3.frc, forceFields/EAM.u6.frc, |
| 504 |
|
|
forceFields/LJFF.frc, forceFields/Makefile, |
| 505 |
|
|
forceFields/Makefile.in, forceFields/Ni.VC.funcfl, |
| 506 |
|
|
forceFields/Ni.u3.funcfl, forceFields/Ni.u6.funcfl, |
| 507 |
|
|
forceFields/Pd.VC.funcfl, forceFields/Pd.u3.funcfl, |
| 508 |
|
|
forceFields/Pd.u6.funcfl, forceFields/Pt.VC.funcfl, |
| 509 |
|
|
forceFields/Pt.u3.funcfl, forceFields/Pt.u6.funcfl, |
| 510 |
|
|
forceFields/WATER.frc, libBASS/AtomStamp.cpp, |
| 511 |
|
|
libBASS/AtomStamp.hpp, libBASS/BASS_interface.cpp, |
| 512 |
|
|
libBASS/BASS_interface.h, libBASS/BASS_parse.c, |
| 513 |
|
|
libBASS/BASS_parse.h, libBASS/BASSlex.l, libBASS/BASSyacc.y, |
| 514 |
|
|
libBASS/BendStamp.cpp, libBASS/BendStamp.hpp, |
| 515 |
|
|
libBASS/BondStamp.cpp, libBASS/BondStamp.hpp, |
| 516 |
|
|
libBASS/Component.cpp, libBASS/Component.hpp, |
| 517 |
|
|
libBASS/CutoffGroupStamp.cpp, libBASS/CutoffGroupStamp.hpp, |
| 518 |
|
|
libBASS/Globals.cpp, libBASS/Globals.hpp, libBASS/LinkedAssign.cpp, |
| 519 |
|
|
libBASS/LinkedAssign.hpp, libBASS/LinkedCommand.cpp, |
| 520 |
|
|
libBASS/LinkedCommand.hpp, libBASS/Make.dep, |
| 521 |
|
|
libBASS/MakeStamps.cpp, libBASS/MakeStamps.hpp, libBASS/Makefile, |
| 522 |
|
|
libBASS/Makefile.in, libBASS/MoleculeStamp.cpp, |
| 523 |
|
|
libBASS/MoleculeStamp.hpp, libBASS/RigidBodyStamp.cpp, |
| 524 |
|
|
libBASS/RigidBodyStamp.hpp, libBASS/TorsionStamp.cpp, |
| 525 |
|
|
libBASS/TorsionStamp.hpp, libBASS/ZconStamp.cpp, |
| 526 |
|
|
libBASS/ZconStamp.hpp, libBASS/config.h.in, libBASS/fError.c, |
| 527 |
|
|
libBASS/interface.c, libBASS/make_nodes.c, libBASS/make_nodes.h, |
| 528 |
|
|
libBASS/mpiBASS.c, libBASS/mpiBASS.h, libBASS/node_list.h, |
| 529 |
|
|
libBASS/parse_interface.h, libBASS/parse_me.h, |
| 530 |
|
|
libBASS/parse_tree.c, libBASS/parse_tree.h, libBASS/simError.c, |
| 531 |
|
|
libBASS/simError.h, libBASS/y.tab.h, libBASS/MPIobj/dummy, |
| 532 |
|
|
libBASS/obj/dummy, libmdtools/AbstractClasses.hpp, |
| 533 |
|
|
libmdtools/AllIntegrator.hpp, libmdtools/Atom.cpp, |
| 534 |
|
|
libmdtools/Atom.hpp, libmdtools/AtomVisitor.cpp, |
| 535 |
|
|
libmdtools/AtomVisitor.hpp, libmdtools/BaseVisitor.hpp, |
| 536 |
|
|
libmdtools/Bend.cpp, libmdtools/BendExtensions.cpp, |
| 537 |
|
|
libmdtools/Bond.cpp, libmdtools/BondExtensions.cpp, |
| 538 |
|
|
libmdtools/CGFamilyMinimizer.cpp, libmdtools/CompositeVisitor.cpp, |
| 539 |
|
|
libmdtools/CompositeVisitor.hpp, libmdtools/CutoffGroup.hpp, |
| 540 |
|
|
libmdtools/DUFF.cpp, libmdtools/DirectionalAtom.cpp, |
| 541 |
|
|
libmdtools/DirectionalAtom.hpp, libmdtools/DumpReader.cpp, |
| 542 |
|
|
libmdtools/DumpWriter.cpp, libmdtools/EAM_FF.cpp, |
| 543 |
|
|
libmdtools/Euler3.cpp, libmdtools/Euler3.hpp, |
| 544 |
|
|
libmdtools/Exclude.cpp, libmdtools/Exclude.hpp, |
| 545 |
|
|
libmdtools/ForceFields.cpp, libmdtools/ForceFields.hpp, |
| 546 |
|
|
libmdtools/GenericData.cpp, libmdtools/GenericData.hpp, |
| 547 |
|
|
libmdtools/GhostBend.cpp, libmdtools/InitializeFromFile.cpp, |
| 548 |
|
|
libmdtools/Integrator.cpp, libmdtools/Integrator.hpp, |
| 549 |
|
|
libmdtools/LJFF.cpp, libmdtools/Make.dep, libmdtools/Makefile, |
| 550 |
|
|
libmdtools/Makefile.in, libmdtools/MatVec3.c, libmdtools/MatVec3.h, |
| 551 |
|
|
libmdtools/MinimizerParameterSet.hpp, libmdtools/Molecule.cpp, |
| 552 |
|
|
libmdtools/Molecule.hpp, libmdtools/NPT.cpp, libmdtools/NPTf.cpp, |
| 553 |
|
|
libmdtools/NPTi.cpp, libmdtools/NPTxyz.cpp, libmdtools/NVT.cpp, |
| 554 |
|
|
libmdtools/OOPSEMinimizer.cpp, libmdtools/OOPSEMinimizer.hpp, |
| 555 |
|
|
libmdtools/OtherVisitor.cpp, libmdtools/OtherVisitor.hpp, |
| 556 |
|
|
libmdtools/PRCG.cpp, libmdtools/ReadWrite.hpp, |
| 557 |
|
|
libmdtools/Restraints.cpp, libmdtools/Restraints.hpp, |
| 558 |
|
|
libmdtools/RigidBody.cpp, libmdtools/RigidBody.hpp, |
| 559 |
|
|
libmdtools/RigidBodyVisitor.cpp, libmdtools/RigidBodyVisitor.hpp, |
| 560 |
|
|
libmdtools/SDMinimizer.cpp, libmdtools/SRI.hpp, |
| 561 |
|
|
libmdtools/SimInfo.cpp, libmdtools/SimInfo.hpp, |
| 562 |
|
|
libmdtools/SimSetup.cpp, libmdtools/SimSetup.hpp, |
| 563 |
|
|
libmdtools/SimState.cpp, libmdtools/SimState.hpp, |
| 564 |
|
|
libmdtools/SkipList.cpp, libmdtools/SkipList.hpp, |
| 565 |
|
|
libmdtools/StatWriter.cpp, libmdtools/StreamTokenizer.cpp, |
| 566 |
|
|
libmdtools/StreamTokenizer.hpp, libmdtools/StringUtils.c, |
| 567 |
|
|
libmdtools/StringUtils.h, libmdtools/StuntDouble.cpp, |
| 568 |
|
|
libmdtools/StuntDouble.hpp, libmdtools/Thermo.cpp, |
| 569 |
|
|
libmdtools/Thermo.hpp, libmdtools/Torsion.cpp, |
| 570 |
|
|
libmdtools/TorsionExtensions.cpp, libmdtools/TypeInfo.hpp, |
| 571 |
|
|
libmdtools/Utility.cpp, libmdtools/Utility.hpp, |
| 572 |
|
|
libmdtools/WATER.cpp, libmdtools/ZConsReader.cpp, |
| 573 |
|
|
libmdtools/ZConsReader.hpp, libmdtools/ZConsWriter.cpp, |
| 574 |
|
|
libmdtools/ZConsWriter.hpp, libmdtools/ZConstraint.cpp, |
| 575 |
|
|
libmdtools/ZconsVisitor.cpp, libmdtools/ZconsVisitor.hpp, |
| 576 |
|
|
libmdtools/atype_module.F90, libmdtools/calc_LJ_FF.F90, |
| 577 |
|
|
libmdtools/calc_charge_charge.F90, |
| 578 |
|
|
libmdtools/calc_dipole_dipole.F90, libmdtools/calc_eam.F90, |
| 579 |
|
|
libmdtools/calc_gb.F90, libmdtools/calc_reaction_field.F90, |
| 580 |
|
|
libmdtools/calc_sticky_pair.F90, libmdtools/config.h.in, |
| 581 |
|
|
libmdtools/definitions_module.F90, libmdtools/do_Forces.F90, |
| 582 |
|
|
libmdtools/fForceField.h, libmdtools/fSimulation.h, |
| 583 |
|
|
libmdtools/fSwitchingFunction.h, libmdtools/forceFactory.hpp, |
| 584 |
|
|
libmdtools/force_globals.F90, libmdtools/fortranWrapDefines.hpp, |
| 585 |
|
|
libmdtools/fortranWrappers.cpp, libmdtools/fortranWrappers.hpp, |
| 586 |
|
|
libmdtools/mdProfile.cpp, libmdtools/mdProfile.hpp, |
| 587 |
|
|
libmdtools/mpiComponentPlan.h, libmdtools/mpiForceField.c, |
| 588 |
|
|
libmdtools/mpiForceField.h, libmdtools/mpiSimulation.cpp, |
| 589 |
|
|
libmdtools/mpiSimulation.hpp, libmdtools/mpiSimulation_module.F90, |
| 590 |
|
|
libmdtools/neighborLists.F90, libmdtools/notifyCutoffs.F90, |
| 591 |
|
|
libmdtools/oopseMPI_module.F90, libmdtools/randomSPRNG.cpp, |
| 592 |
|
|
libmdtools/randomSPRNG.hpp, libmdtools/simulation_module.F90, |
| 593 |
|
|
libmdtools/status_module.F90, libmdtools/switch_module.F90, |
| 594 |
|
|
libmdtools/timing.F90, libmdtools/vector_class.F90, |
| 595 |
|
|
libmdtools/wrappers.F90, libmdtools/MPIobj/dummy, |
| 596 |
|
|
libmdtools/obj/dummy, samples/Makefile, samples/Makefile.in, |
| 597 |
|
|
samples/alkane/Makefile, samples/alkane/Makefile.in, |
| 598 |
|
|
samples/alkane/alkanes.mdl, samples/alkane/butane.bass, |
| 599 |
|
|
samples/alkane/butane.eor, samples/alkane/init_butane.eor, |
| 600 |
|
|
samples/argon/500.bass, samples/argon/500.eor, |
| 601 |
|
|
samples/argon/500.in, samples/argon/Makefile, |
| 602 |
|
|
samples/argon/Makefile.in, samples/argon/NVT.bass, |
| 603 |
|
|
samples/argon/ar864.bass, samples/argon/ar864.eor, |
| 604 |
|
|
samples/argon/ar864.in, samples/argon/argon.bass, |
| 605 |
|
|
samples/argon/argon.eor, samples/argon/argonEM.bass, |
| 606 |
|
|
samples/argon/init_argon.eor, samples/argon/lj.mdl, |
| 607 |
|
|
samples/argon/machines, samples/lipid/5x5.bass, |
| 608 |
|
|
samples/lipid/5x5.eor, samples/lipid/Makefile, |
| 609 |
|
|
samples/lipid/Makefile.in, samples/lipid/init_5x5.eor, |
| 610 |
|
|
samples/lipid/lipid.mdl, samples/lipid/water.mdl, |
| 611 |
|
|
samples/metals/Au.bass, samples/metals/Au.eor, |
| 612 |
|
|
samples/metals/Makefile, samples/metals/Makefile.in, |
| 613 |
|
|
samples/metals/init_au.in, samples/metals/metals.mdl, |
| 614 |
|
|
samples/water/200.in, samples/water/Makefile, |
| 615 |
|
|
samples/water/Makefile.in, samples/water/init_ssd.eor, |
| 616 |
|
|
samples/water/spce.bass, samples/water/spce.eor, |
| 617 |
|
|
samples/water/ssd.bass, samples/water/ssd.eor, |
| 618 |
|
|
samples/water/tim.bass, samples/water/tim.eor, |
| 619 |
|
|
samples/water/tim.init, samples/water/tim.xyz, |
| 620 |
|
|
samples/water/tip3p.bass, samples/water/tip3p.eor, |
| 621 |
|
|
samples/water/tip3p.init, samples/water/two.bass, |
| 622 |
|
|
samples/water/two.eor, samples/water/two.init, |
| 623 |
|
|
samples/water/two.xyz, samples/water/water.mdl, |
| 624 |
|
|
samples/water/spce/SPCEinit.in, samples/water/spce/spce.bass, |
| 625 |
|
|
samples/water/spce/water.mdl, samples/water/ssde/256init.in, |
| 626 |
|
|
samples/water/ssde/ssde.bass, samples/water/ssde/water.mdl, |
| 627 |
|
|
samples/water/tip4p/TP4init.in, samples/water/tip4p/tp4.bass, |
| 628 |
|
|
samples/water/tip4p/water.mdl, scripts/cleanSrc, scripts/cvs2cl.pl, |
| 629 |
|
|
scripts/sfmakedepend, src/Make.dep, src/Makefile, src/Makefile.in, |
| 630 |
|
|
src/oopse.cpp, src/oose.cpp, src/MPIobj/dummy, src/obj/dummy, |
| 631 |
|
|
third-party/Makefile, third-party/Makefile.in, |
| 632 |
|
|
third-party/mt19937ar.c, utils/Dump2XYZ.cpp, utils/Dump2XYZ.ggo, |
| 633 |
|
|
utils/Dump2XYZCmd.c, utils/Dump2XYZCmd.h, utils/Make.dep, |
| 634 |
|
|
utils/Makefile, utils/Makefile.in, utils/quickLate.c, utils/zsub, |
| 635 |
|
|
utils/MPIobj/placeHolder, utils/obj/placeHolder, |
| 636 |
|
|
utils/sysbuilder/Make.dep, utils/sysbuilder/Makefile, |
| 637 |
|
|
utils/sysbuilder/Makefile.in, utils/sysbuilder/MoLocator.cpp, |
| 638 |
|
|
utils/sysbuilder/MoLocator.hpp, utils/sysbuilder/cmdline.c, |
| 639 |
|
|
utils/sysbuilder/cmdline.h, utils/sysbuilder/latticeBilayer.cpp, |
| 640 |
|
|
utils/sysbuilder/latticeBuilder.cpp, |
| 641 |
|
|
utils/sysbuilder/latticeBuilder.hpp, |
| 642 |
|
|
utils/sysbuilder/nanoBuilder.cpp, utils/sysbuilder/nanoBuilder.hpp, |
| 643 |
|
|
utils/sysbuilder/randomBilayer.cpp, utils/sysbuilder/sysBuild.cpp, |
| 644 |
|
|
utils/sysbuilder/sysBuild.ggo, utils/sysbuilder/sysBuild.hpp, |
| 645 |
|
|
utils/sysbuilder/MPIobj/placeHolder, |
| 646 |
|
|
utils/sysbuilder/obj/placeHolder: Initial revision |
| 647 |
|
|
|
