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 |
|
|
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 |
|
|
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 |
|
|
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 |
|
|
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 |
|
|
2004-07-22 16:01 chuckv |
154 |
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155 |
|
|
* samples/metals/: init_Au_bulk.in, init_Au_nanoparticle.in: |
156 |
|
|
Changed init files to be more OOPSE like... |
157 |
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158 |
|
|
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 |
|
|
2004-07-22 10:06 chrisfen |
163 |
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164 |
|
|
* src/Makefile.in: fixed icc7 incompatibility in linking |
165 |
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166 |
|
|
2004-07-21 17:03 chrisfen |
167 |
|
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168 |
|
|
* samples/water/: Makefile.in, tip3p_ice/200.in, |
169 |
|
|
tip3p_ice/Makefile.in, tip3p_ice/tp3.bass, tip3p_ice/water.mdl: |
170 |
|
|
Added tip3p_ice to Makefile |
171 |
|
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172 |
|
|
2004-07-21 16:46 chuckv |
173 |
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174 |
|
|
* samples/metals/: Au.bass, Au.eor, Au_bulk_FBD.bass, |
175 |
|
|
Au_bulk_voter.bass, Au_nanoparticle.bass, Au_nanoparticle.eor, |
176 |
|
|
init_Au_bulk.in, init_Au_nanoparticle.in, init_au.in: Added sample |
177 |
|
|
files for bulk metals and a bass file for both voter and FBD |
178 |
|
|
formulations of EAM. |
179 |
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|
180 |
|
|
2004-07-21 14:53 gezelter |
181 |
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182 |
|
|
* samples/water/dimer/two.bass: Checked a bug where eor file wasn't |
183 |
|
|
being written at the end of the run |
184 |
|
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|
185 |
|
|
2004-07-21 14:53 gezelter |
186 |
|
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|
187 |
|
|
* libmdtools/Integrator.cpp: Fixed a bug where eor file wasn't |
188 |
|
|
being written at the end of the run |
189 |
|
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|
190 |
|
|
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 |
|
|
2004-07-21 09:08 gezelter |
195 |
|
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|
196 |
|
|
* samples/argon/machines: cleaning up for export |
197 |
|
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|
198 |
|
|
2004-07-21 09:04 gezelter |
199 |
|
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|
200 |
|
|
* NEWS, README: cleaning up for export |
201 |
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202 |
|
|
2004-07-21 08:45 gezelter |
203 |
|
|
|
204 |
|
|
* configure, ac-tools/configure.in: removing staticProps from cvs |
205 |
|
|
tree |
206 |
|
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|
207 |
|
|
2004-07-20 12:07 gezelter |
208 |
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|
209 |
|
|
* 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 |
|
|
2004-07-20 10:17 gezelter |
213 |
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|
214 |
|
|
* configure, ac-tools/aclocal.m4, ac-tools/configure.in, |
215 |
|
|
third-party/gnugetopt.h, utils/getopt.c, utils/getopt1.c, |
216 |
|
|
utils/gnugetopt.h: fixing getopt_long |
217 |
|
|
|
218 |
|
|
2004-07-19 16:58 gezelter |
219 |
|
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|
220 |
|
|
* configure, ac-tools/configure.in, libmdtools/ReadWrite.hpp, |
221 |
|
|
libmdtools/ZConsWriter.hpp, src/Makefile.in, |
222 |
|
|
third-party/gnugetopt.h, utils/Dump2XYZCmd.c, utils/Make.dep, |
223 |
|
|
utils/Makefile.in, utils/sysbuilder/Makefile.in, |
224 |
|
|
utils/sysbuilder/latticeBuilder.cpp: [no log message] |
225 |
|
|
|
226 |
|
|
2004-07-19 16:52 tim |
227 |
|
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|
228 |
|
|
* utils/quickLate.c: minor fix of format string in quicklate.c |
229 |
|
|
|
230 |
|
|
2004-07-19 16:30 tim |
231 |
|
|
|
232 |
|
|
* utils/zsub: remove zsub from cvs tree |
233 |
|
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|
234 |
|
|
2004-07-19 16:25 tim |
235 |
|
|
|
236 |
|
|
* libmdtools/ZConstraint.cpp, utils/Dump2XYZ.cpp: remove some |
237 |
|
|
comment lines |
238 |
|
|
|
239 |
|
|
2004-07-19 16:00 tim |
240 |
|
|
|
241 |
|
|
* libmdtools/OOPSEMinimizer.hpp: remove an extra semicolon from |
242 |
|
|
OOPSEMinimizer.hpp |
243 |
|
|
|
244 |
|
|
2004-07-19 13:55 gezelter |
245 |
|
|
|
246 |
|
|
* libBASS/y.tab.h: Shouldn't have been in CVS |
247 |
|
|
|
248 |
|
|
2004-07-19 13:54 gezelter |
249 |
|
|
|
250 |
|
|
* libBASS/y.tab.h, libmdtools/ForceFields.cpp: Fix for |
251 |
|
|
thermodynamic integration of rigid bodies |
252 |
|
|
|
253 |
|
|
2004-07-19 12:00 gezelter |
254 |
|
|
|
255 |
|
|
* libBASS/: BASSlex.c, BASSyacc.c, BASSyacc.h: These can be |
256 |
|
|
generated via lex and yacc at compile time |
257 |
|
|
|
258 |
|
|
2004-07-19 11:47 gezelter |
259 |
|
|
|
260 |
|
|
* libBASS/BASSlex.c, libBASS/BASSyacc.c, libBASS/BASSyacc.h, |
261 |
|
|
libBASS/make_nodes.c, libBASS/y.tab.h, libmdtools/Makefile.in, |
262 |
|
|
libmdtools/MatVec3.c, src/Makefile.in: [no log message] |
263 |
|
|
|
264 |
|
|
2004-07-19 11:32 gezelter |
265 |
|
|
|
266 |
|
|
* configure, ac-tools/aclocal.m4, ac-tools/configure.in, |
267 |
|
|
third-party/gnugetopt.h, utils/Makefile.in, |
268 |
|
|
utils/sysbuilder/Makefile.in: changes for gnu getopt and fixed |
269 |
|
|
SPRNG configure script |
270 |
|
|
|
271 |
|
|
2004-07-16 16:49 gezelter |
272 |
|
|
|
273 |
|
|
* libBASS/: BASSlex.c, BASSyacc.c, BASSyacc.h: fixing for machines |
274 |
|
|
that don't have lex and yacc |
275 |
|
|
|
276 |
|
|
2004-07-16 15:55 gezelter |
277 |
|
|
|
278 |
|
|
* Makefile: Makefiles don't belong in cvs repository |
279 |
|
|
|
280 |
|
|
2004-07-16 15:54 gezelter |
281 |
|
|
|
282 |
|
|
* Makefile, forceFields/Makefile, libBASS/Makefile, |
283 |
|
|
libmdtools/Makefile, samples/Makefile, src/Makefile, |
284 |
|
|
third-party/Makefile, utils/Makefile, utils/sysbuilder/Makefile: |
285 |
|
|
Makefiles don't belong in repository |
286 |
|
|
|
287 |
|
|
2004-07-16 15:49 gezelter |
288 |
|
|
|
289 |
|
|
* samples/: alkane/Makefile, argon/Makefile, lipid/Makefile, |
290 |
|
|
metals/Makefile: Makefiles don't belong in repository |
291 |
|
|
|
292 |
|
|
2004-07-16 15:20 chrisfen |
293 |
|
|
|
294 |
|
|
* Makefile, configure, ac-tools/configure.in, forceFields/Makefile, |
295 |
|
|
libBASS/Makefile, libmdtools/Makefile, samples/alkane/Makefile, |
296 |
|
|
samples/argon/Makefile, samples/lipid/Makefile, |
297 |
|
|
samples/metals/Makefile, src/Makefile, utils/Makefile, |
298 |
|
|
utils/sysbuilder/Makefile: Updated configure for new samples |
299 |
|
|
|
300 |
|
|
2004-07-16 14:57 chrisfen |
301 |
|
|
|
302 |
|
|
* samples/water/tip4p/Makefile.in: tip4p makefile.in added |
303 |
|
|
|
304 |
|
|
2004-07-16 14:57 chrisfen |
305 |
|
|
|
306 |
|
|
* samples/water/ssde/: 256init.in, Makefile.in, ssde.bass: ssde |
307 |
|
|
makefile.in added |
308 |
|
|
|
309 |
|
|
2004-07-16 14:57 chrisfen |
310 |
|
|
|
311 |
|
|
* samples/water/ssd/: Makefile.in, init_ssd.eor, ssd.bass, |
312 |
|
|
water.mdl: ssd files sorted added |
313 |
|
|
|
314 |
|
|
2004-07-16 14:57 chrisfen |
315 |
|
|
|
316 |
|
|
* samples/water/spce/Makefile.in: spce makefile.in added |
317 |
|
|
|
318 |
|
|
2004-07-16 14:56 chrisfen |
319 |
|
|
|
320 |
|
|
* samples/water/dimer/: Makefile.in, two.bass, two.init, water.mdl: |
321 |
|
|
dimer files added |
322 |
|
|
|
323 |
|
|
2004-07-16 14:56 chrisfen |
324 |
|
|
|
325 |
|
|
* samples/water/: 200.in, Makefile, Makefile.in, init_ssd.eor, |
326 |
|
|
spce.bass, spce.eor, ssd.bass, ssd.eor, tim.bass, tim.eor, |
327 |
|
|
tim.init, tim.xyz, tip3p.bass, tip3p.eor, tip3p.init, two.bass, |
328 |
|
|
two.eor, two.init, two.xyz, water.mdl: Cleaned up this file |
329 |
|
|
considerably |
330 |
|
|
|
331 |
|
|
2004-07-16 13:57 gezelter |
332 |
|
|
|
333 |
|
|
* AUTHORS, ChangeLog, LICENSE, Makefile, Makefile.in, NEWS, README, |
334 |
|
|
configure, ac-tools/Make.conf.in, ac-tools/aclocal.m4, |
335 |
|
|
ac-tools/config.guess, ac-tools/config.sub, ac-tools/configure.in, |
336 |
|
|
ac-tools/fortran90.m4, ac-tools/install-sh, ac-tools/shtool, |
337 |
|
|
forceFields/Ag.VC.funcfl, forceFields/Ag.u3.funcfl, |
338 |
|
|
forceFields/Ag.u6.funcfl, forceFields/Al.VC.funcfl, |
339 |
|
|
forceFields/Au.VC.funcfl, forceFields/Au.u3.funcfl, |
340 |
|
|
forceFields/Au.u6.funcfl, forceFields/Cu.VC.funcfl, |
341 |
|
|
forceFields/Cu.u3.funcfl, forceFields/Cu.u6.funcfl, |
342 |
|
|
forceFields/DUFF.frc, forceFields/DipoleTest.frc, |
343 |
|
|
forceFields/EAM.VC.frc, forceFields/EAM.frc, |
344 |
|
|
forceFields/EAM.u3.frc, forceFields/EAM.u6.frc, |
345 |
|
|
forceFields/LJFF.frc, forceFields/Makefile, |
346 |
|
|
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 |
|
|
|