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root/group/trunk/OOPSE-4/samples/water/tap/tap.md
Revision: 2990
Committed: Thu Aug 31 20:12:12 2006 UTC (17 years, 9 months ago) by chrisfen
File size: 56093 byte(s)
Log Message:
converted samples over to the OOPSE-4 file format

Fixed an MPI bug in thermodynamic integration

File Contents

# Content
1 <OOPSE version=4>
2 <MetaData>
3 #include "water.md"
4
5
6 component{
7 type = "TAP";
8 nMol = 256;
9 }
10
11
12 ensemble = NVT;
13 forceField = "DUFF";
14 electrostaticSummationMethod = "none";
15 dielectric = 80.0;
16 cutoffRadius = 9.0;
17 switchingRadius = 7.7;
18
19 targetTemp = 300;
20 targetPressure = 1.0;
21
22 tauThermostat = 1e3;
23 tauBarostat = 1e4;
24
25 dt = 2.0;
26 runTime = 2.5e4;
27 useInitialTime = "false";
28 useInitialExtendedSystemState = "false";
29
30 //tempSet = "true";
31 //thermalTime = 10;
32 sampleTime = 100;
33 statusTime = 10;
34 </MetaData>
35 <Snapshot>
36 <FrameData>
37 Time: 25000
38 Hmat: {{ 19.7166, 0, 0 }, { 0, 19.7166, 0 }, { 0, 0, 19.7166 }}
39 Thermostat: -2.80791e-05 , -0.0673016
40 Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }}
41 </FrameData>
42 <StuntDoubles>
43 0 pvqj 4.357943 29.009373 17.728913 3.231000e-03 4.789000e-03 1.686000e-03 4.721800e-01 7.497220e-01 -2.264150e-01 4.045970e-01 -2.040300e-02 1.993000e-02 -1.574000e-03
44 1 pvqj -8.157689 -2.0591 -5.260227 7.407000e-03 1.783000e-03 -3.364000e-03 2.639450e-01 -2.164630e-01 -1.146460e-01 9.329160e-01 -5.633000e-03 -1.795000e-03 -2.745600e-02
45 2 pvqj 2.2413 -19.158241 -6.092543 -1.657000e-03 8.012000e-03 5.490000e-03 8.367720e-01 4.508740e-01 2.444930e-01 1.916980e-01 -5.456800e-02 -9.229000e-03 -1.731000e-02
46 3 pvqj 3.448427 -14.680697 7.328199 -6.731000e-03 -1.470000e-04 -1.153000e-03 2.423690e-01 -6.492650e-01 -3.101490e-01 6.507840e-01 -3.430800e-02 -1.175000e-03 -4.344000e-03
47 4 pvqj -49.16624 5.48078 21.427031 -2.600000e-05 -6.500000e-04 -1.677000e-03 1.373120e-01 -5.228300e-01 3.432580e-01 -7.680940e-01 2.319800e-02 -8.703000e-03 -2.025100e-02
48 5 pvqj 56.817004 8.856017 48.985708 -5.779000e-03 -7.857000e-03 -3.756000e-03 5.927550e-01 6.858960e-01 3.452110e-01 -2.429350e-01 2.909500e-02 -2.246000e-03 -1.385600e-02
49 6 pvqj 76.408667 -6.263055 3.450631 4.994000e-03 -2.159000e-03 5.066000e-03 4.407860e-01 5.559100e-01 -4.195610e-01 -5.662510e-01 -2.440700e-02 1.286100e-02 2.250400e-02
50 7 pvqj 23.573755 -32.004757 12.908565 -3.560000e-04 5.889000e-03 -1.064000e-03 4.932390e-01 -8.154060e-01 -9.746900e-02 -2.869270e-01 -4.490000e-03 -8.693000e-03 -3.601000e-03
51 8 pvqj 7.096997 15.454949 -8.231103 -4.207000e-03 2.980000e-04 -6.990000e-04 2.078010e-01 7.656800e-01 -4.814000e-01 -3.725690e-01 2.563800e-02 -7.832000e-03 -1.609200e-02
52 9 pvqj 4.880839 -19.567044 0.107608 1.989000e-03 -1.525000e-03 2.577000e-03 2.958210e-01 -5.395720e-01 6.426300e-01 4.564860e-01 2.426200e-02 9.818000e-03 7.010000e-03
53 10 pvqj -3.425702 2.97601 11.160888 4.194000e-03 4.326000e-03 -3.921000e-03 1.512060e-01 -1.038550e-01 1.765290e-01 -9.670510e-01 -2.293300e-02 2.726000e-03 2.395800e-02
54 11 pvqj -6.901637 12.350906 7.42858 2.441000e-03 -3.042000e-03 6.250000e-04 6.456880e-01 -9.738100e-02 2.421470e-01 7.176130e-01 8.179100e-02 1.059900e-02 -7.862000e-03
55 12 pvqj 25.463904 38.366839 -2.182825 4.080000e-03 6.050000e-04 3.048000e-03 2.300300e-01 7.605000e-02 2.664600e-01 -9.328990e-01 -4.970600e-02 1.003000e-02 -2.309000e-02
56 13 pvqj -30.396721 38.849512 -9.817322 4.450000e-04 1.348000e-03 -3.720000e-03 3.863280e-01 -4.293340e-01 2.679060e-01 -7.711350e-01 -1.806200e-02 3.031000e-03 2.272700e-02
57 14 pvqj -25.836769 18.595883 -0.926698 8.610000e-04 3.431000e-03 -2.940000e-03 1.822340e-01 -1.532650e-01 6.578980e-01 7.144720e-01 3.044500e-02 1.191600e-02 -2.564000e-02
58 15 pvqj -11.062882 -26.291739 -2.178337 -4.330000e-04 -2.508000e-03 2.340000e-03 3.654140e-01 -2.709400e-02 -8.906590e-01 -2.691930e-01 4.322000e-03 -6.549000e-03 -1.154200e-02
59 16 pvqj 4.821218 -4.754229 39.221474 -5.540000e-04 1.065000e-03 5.197000e-03 4.796950e-01 -5.690340e-01 3.940410e-01 5.392810e-01 -8.900000e-03 -7.625000e-03 -1.619700e-02
60 17 pvqj 53.316855 -0.571624 45.479068 -5.132000e-03 -2.610000e-04 -2.067000e-03 3.306400e-01 -5.741590e-01 5.551000e-02 7.469520e-01 -5.671000e-03 1.699500e-02 -1.658900e-02
61 18 pvqj -10.478585 -9.463767 41.044018 -1.254000e-03 1.468000e-03 -8.750000e-04 4.585090e-01 -2.426260e-01 7.456160e-01 -4.182810e-01 -5.233000e-03 1.086600e-02 7.506000e-03
62 19 pvqj -7.850092 7.472312 35.796718 4.411000e-03 2.380000e-04 -1.018000e-03 3.611310e-01 5.181820e-01 5.574590e-01 5.388060e-01 -3.219100e-02 -5.170000e-04 2.081400e-02
63 20 pvqj -21.39338 -3.404833 1.000064 -4.618000e-03 -8.420000e-04 -4.511000e-03 2.183360e-01 -4.481110e-01 8.583750e-01 -1.213180e-01 1.576200e-02 3.390000e-03 1.434800e-02
64 21 pvqj 0.790078 13.356208 37.341076 -2.556000e-03 -1.865000e-03 4.119000e-03 6.109820e-01 7.219580e-01 2.339140e-01 2.253030e-01 -2.073900e-02 -2.379400e-02 -1.423600e-02
65 22 pvqj 5.793622 4.012521 -7.578143 1.763000e-03 2.574000e-03 -6.619000e-03 1.796350e-01 5.799300e-02 -9.070390e-01 3.763630e-01 1.671500e-02 1.289800e-02 6.810000e-03
66 23 pvqj 15.923357 -12.835764 5.538604 -6.100000e-05 -3.200000e-04 -1.600000e-04 3.854100e-01 -8.574930e-01 -2.318860e-01 -2.497890e-01 2.137000e-03 2.598000e-02 -2.725000e-02
67 24 pvqj -6.092233 20.999829 -21.944412 6.837000e-03 3.658000e-03 -9.210000e-04 4.336530e-01 -8.827950e-01 1.642340e-01 7.513600e-02 -2.333400e-02 9.188000e-03 -6.601000e-03
68 25 pvqj -11.408845 22.298528 45.730509 -3.317000e-03 -8.170000e-04 -3.467000e-03 8.825070e-01 4.199330e-01 -1.683460e-01 1.284410e-01 4.599000e-03 7.507000e-03 -1.568900e-02
69 26 pvqj 19.153399 3.452972 2.112381 -5.120000e-04 -4.120000e-04 5.671000e-03 1.864670e-01 5.579270e-01 7.764730e-01 -2.259120e-01 2.104000e-03 -8.280000e-04 1.535000e-02
70 27 pvqj -30.202861 9.653501 31.133783 -3.056000e-03 3.090000e-03 -6.800000e-04 3.135140e-01 1.002070e-01 -1.481950e-01 -9.325800e-01 1.376400e-02 1.469800e-02 -1.105800e-02
71 28 pvqj 36.895541 -13.875475 15.405355 1.390000e-04 1.327000e-03 7.888000e-03 1.072740e-01 6.693490e-01 7.191040e-01 1.528220e-01 -3.326500e-02 -4.098000e-03 5.242000e-03
72 29 pvqj 3.442935 22.132088 18.051763 -2.477000e-03 2.063000e-03 -3.627000e-03 5.907000e-02 -6.711490e-01 6.002170e-01 4.310560e-01 -1.695100e-02 -6.725000e-03 -1.553400e-02
73 30 pvqj -3.513248 27.346059 17.114444 2.309000e-03 6.666000e-03 -4.516000e-03 1.434310e-01 1.043000e-02 7.664470e-01 -6.260010e-01 -9.673000e-03 -4.013000e-03 -2.129500e-02
74 31 pvqj -0.566731 25.666724 -14.086747 -3.521000e-03 2.334000e-03 -1.812000e-03 4.675150e-01 7.180520e-01 -4.956340e-01 1.420530e-01 3.559200e-02 2.710400e-02 -2.697800e-02
75 32 pvqj -19.982643 15.471705 6.495393 -3.576000e-03 -1.054000e-03 7.980000e-04 1.198680e-01 -4.250900e-02 9.263390e-01 3.545700e-01 4.171000e-03 -2.102600e-02 -1.520300e-02
76 33 pvqj 15.483026 23.23236 -6.118355 -7.240000e-04 3.605000e-03 5.113000e-03 5.659120e-01 1.999310e-01 -1.214050e-01 -7.905900e-01 -1.235300e-02 1.549700e-02 -1.481100e-02
77 34 pvqj -22.738552 10.381004 27.159557 -6.500000e-04 -1.596000e-03 5.114000e-03 7.719170e-01 -2.532440e-01 4.598410e-01 -3.585500e-01 -4.390000e-04 1.948600e-02 5.533000e-03
78 35 pvqj -0.787291 -16.056184 24.451275 1.421000e-03 -2.071000e-03 2.907000e-03 3.239900e-01 7.582620e-01 -5.589430e-01 -8.747600e-02 2.794200e-02 -1.394500e-02 -3.581000e-03
79 36 pvqj 30.843462 -8.887635 -43.73881 6.150000e-04 -2.628000e-03 1.921000e-03 7.543080e-01 6.504250e-01 5.939500e-02 -6.662600e-02 2.025000e-02 -1.760000e-04 -1.511400e-02
80 37 pvqj -42.374161 2.07553 24.259888 8.560000e-04 -7.627000e-03 -2.984000e-03 4.782380e-01 3.113080e-01 -8.189130e-01 6.129400e-02 -1.352300e-02 -1.848300e-02 6.222000e-03
81 38 pvqj -5.869482 -30.590367 34.924039 -1.650000e-04 -8.060000e-04 3.690000e-03 1.551400e-02 -8.751360e-01 -3.026970e-01 -3.771880e-01 2.901300e-02 -2.814000e-03 -1.110400e-02
82 39 pvqj 14.853365 13.939452 8.342608 -6.319000e-03 4.480000e-04 -4.002000e-03 5.022490e-01 -3.279050e-01 3.992730e-01 -6.934010e-01 3.921000e-02 1.496800e-02 -2.302900e-02
83 40 pvqj -1.545286 -41.263316 -6.580138 -4.429000e-03 2.383000e-03 -2.840000e-04 1.414960e-01 7.893440e-01 5.659820e-01 1.912550e-01 5.533000e-03 1.047600e-02 2.074300e-02
84 41 pvqj 10.371883 -42.607434 4.799917 -6.569000e-03 -1.064000e-03 7.250000e-04 1.077100e-02 -1.398760e-01 -9.557100e-01 -2.587240e-01 5.449000e-03 -5.376000e-03 3.569300e-02
85 42 pvqj 10.498693 -8.899487 7.328132 -6.440000e-04 -2.540000e-03 2.000000e-03 2.233890e-01 2.897820e-01 3.256740e-01 8.718140e-01 -1.204000e-03 -1.221700e-02 3.331000e-03
86 43 pvqj 4.817478 15.611601 23.374495 5.520000e-04 1.820000e-03 7.257000e-03 6.063760e-01 -3.846000e-01 -1.943050e-01 6.683090e-01 1.191800e-02 4.000000e-03 1.083600e-02
87 44 pvqj 9.765288 26.99685 39.375178 -3.346000e-03 -2.506000e-03 2.339000e-03 9.140870e-01 8.207000e-02 -1.636350e-01 3.618460e-01 1.011400e-02 1.065800e-02 -4.690000e-03
88 45 pvqj 11.331765 -45.554338 9.730683 5.280000e-03 4.670000e-04 4.506000e-03 4.325740e-01 -2.649610e-01 -6.554660e-01 -5.594990e-01 -2.305000e-02 -1.234800e-02 2.635000e-03
89 46 pvqj 26.542481 23.089376 16.853939 3.181000e-03 9.700000e-05 -6.026000e-03 2.466020e-01 3.578120e-01 -3.867950e-01 8.133560e-01 2.538900e-02 -8.400000e-03 -1.058600e-02
90 47 pvqj 26.70379 19.156766 2.95458 2.510000e-04 1.572000e-03 -4.212000e-03 2.346020e-01 2.166030e-01 8.729680e-01 -3.687440e-01 -3.680000e-04 -1.878300e-02 -1.800400e-02
91 48 pvqj -15.191216 -2.698201 26.091263 -6.270000e-04 9.070000e-04 6.660000e-04 9.132210e-01 -1.687270e-01 -2.519350e-01 2.721910e-01 4.162000e-02 -5.212000e-03 5.827000e-03
92 49 pvqj -27.421764 21.699576 12.219557 -2.006000e-03 3.246000e-03 -4.318000e-03 6.849020e-01 -2.939530e-01 -6.664740e-01 -1.771000e-02 1.839100e-02 5.610000e-04 -6.010000e-04
93 50 pvqj 4.793608 13.065038 17.697171 6.310000e-04 -2.077000e-03 1.170000e-04 9.803430e-01 -1.514650e-01 1.255640e-01 1.478200e-02 4.041000e-03 -5.463000e-03 -2.477000e-02
94 51 pvqj -2.845274 51.852713 13.48584 -2.220000e-03 2.783000e-03 3.429000e-03 5.731630e-01 -1.654330e-01 -4.628980e-01 -6.556230e-01 1.758400e-02 -5.064000e-03 -2.738300e-02
95 52 pvqj 27.796874 -8.802651 -12.661118 3.978000e-03 -2.052000e-03 3.437000e-03 7.005380e-01 1.727850e-01 5.931410e-01 -3.571780e-01 -8.988000e-03 9.516000e-03 -2.671000e-03
96 53 pvqj 16.812947 2.402903 15.847098 1.500000e-05 -9.400000e-04 5.740000e-04 3.971780e-01 1.786480e-01 6.357900e-01 -6.372640e-01 -1.924200e-02 1.587600e-02 1.150200e-02
97 54 pvqj 55.094214 39.970363 -7.292655 3.164000e-03 2.380000e-04 2.852000e-03 2.493090e-01 -9.538440e-01 8.344000e-02 -1.451340e-01 1.758000e-03 -2.583200e-02 8.569000e-03
98 55 pvqj -7.861199 -19.699992 -31.521903 -3.461000e-03 -4.089000e-03 -2.175000e-03 9.534090e-01 1.311560e-01 2.040210e-01 -1.794030e-01 1.145600e-02 -5.274000e-03 6.964000e-03
99 56 pvqj -13.764213 70.924022 24.698942 5.113000e-03 -1.778000e-03 -3.437000e-03 5.980180e-01 -2.575410e-01 5.321950e-01 5.411250e-01 1.893300e-02 -2.523000e-03 -2.423000e-03
100 57 pvqj -38.606167 29.444917 -35.563 -2.618000e-03 -6.381000e-03 -2.007000e-03 1.056590e-01 9.095000e-03 1.002700e-01 9.892920e-01 -2.209200e-02 -1.569100e-02 1.376800e-02
101 58 pvqj 32.236074 -3.903388 30.807538 2.121000e-03 2.498000e-03 -1.161000e-03 6.698030e-01 -3.669790e-01 2.826790e-01 -5.803300e-01 1.923000e-03 1.160900e-02 -2.649900e-02
102 59 pvqj 24.378535 14.181328 -8.353356 -8.950000e-04 2.150000e-04 3.599000e-03 8.989230e-01 3.975420e-01 -1.839530e-01 -7.622000e-03 4.476400e-02 -5.336000e-03 1.430100e-02
103 60 pvqj -33.970435 -12.320281 -9.119407 1.088000e-03 2.660000e-03 -8.230000e-04 5.533730e-01 -1.535210e-01 8.091750e-01 1.242820e-01 2.529000e-02 7.023000e-03 -1.741000e-03
104 61 pvqj 11.187104 31.91777 31.840544 3.690000e-04 5.440000e-04 1.415000e-03 4.455650e-01 -4.314750e-01 4.353980e-01 6.524800e-01 8.159000e-03 4.719000e-03 -8.077000e-03
105 62 pvqj -35.638334 0.835253 43.85441 -3.528000e-03 -8.828000e-03 -5.084000e-03 4.931070e-01 -3.658580e-01 2.938600e-01 -7.325580e-01 -1.101100e-02 4.597000e-03 -2.620000e-03
106 63 pvqj 1.997641 5.275012 1.05276 3.170000e-03 7.412000e-03 -4.563000e-03 2.443450e-01 -1.657820e-01 2.668100e-01 -9.174010e-01 -1.522400e-02 -1.289900e-02 -3.012700e-02
107 64 pvqj 23.066389 17.683006 -28.100042 7.830000e-04 -2.346000e-03 -1.468000e-03 1.153110e-01 4.886200e-02 9.678270e-01 2.182350e-01 3.621000e-03 -1.791000e-03 -1.143600e-02
108 65 pvqj 34.954466 -15.147058 42.457873 -2.841000e-03 -3.362000e-03 5.002000e-03 3.595150e-01 -6.421410e-01 6.215950e-01 2.683720e-01 3.487900e-02 7.451000e-03 8.338000e-03
109 66 pvqj -12.048177 51.701131 -38.775708 -1.101000e-03 1.623000e-03 4.504000e-03 4.387450e-01 6.861860e-01 3.630430e-01 -4.526050e-01 1.990400e-02 7.092000e-03 -6.460000e-04
110 67 pvqj 11.813672 54.63445 6.365914 -1.080000e-04 -8.320000e-04 8.057000e-03 1.665520e-01 8.254250e-01 -3.795150e-01 -3.832780e-01 1.884500e-02 -1.897600e-02 -4.834000e-03
111 68 pvqj 30.751945 -16.435331 -10.830577 -4.542000e-03 2.904000e-03 -3.520000e-04 4.540720e-01 -4.846650e-01 7.089940e-01 -2.371620e-01 1.186000e-02 1.753000e-02 -1.866100e-02
112 69 pvqj 36.876257 41.49458 26.828832 -1.020000e-04 -5.242000e-03 9.780000e-04 1.640940e-01 -2.918930e-01 8.563980e-01 -3.930060e-01 1.718600e-02 -2.171900e-02 -3.220600e-02
113 70 pvqj -12.51594 -2.191313 25.224466 -1.758000e-03 -5.671000e-03 -4.060000e-03 2.915810e-01 3.845750e-01 3.106970e-01 -8.188710e-01 -3.918000e-03 8.165000e-03 -8.757000e-03
114 71 pvqj 12.984544 32.930742 55.024252 -3.114000e-03 1.864000e-03 -1.129000e-03 2.868340e-01 2.310300e-02 -3.261640e-01 9.004500e-01 2.527800e-02 -1.256900e-02 -3.077700e-02
115 72 pvqj -6.255401 9.825444 57.334722 8.047000e-03 -3.575000e-03 -6.221000e-03 1.658620e-01 3.287400e-01 8.775200e-01 3.072100e-01 2.548100e-02 -2.094000e-03 3.625700e-02
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299 </StuntDoubles>
300 </Snapshot>
301 </OOPSE>