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root/OpenMD/trunk/samples/thermoIntegration/solid/idealCrystal.in
Revision: 1973
Committed: Thu Mar 6 19:34:22 2014 UTC (11 years, 8 months ago) by gezelter
File size: 221496 byte(s)
Log Message: 
Some updates for restraints and fluctuating charges in Ewald

File Contents

# Content
1 <OpenMD version=1>
2 <MetaData>
3
4 #include "water.md"
5
6 component{
7 type = "SSD_E";
8 nMol = 1024;
9 }
10
11 </MetaData>
12 <Snapshot>
13 <FrameData>
14 Time: 20000
15 Hmat: {{ 35.604, 0, 0 }, { 0, 30.833, 0 }, { 0, 0, 28.99 }}
16 </FrameData>
17 <StuntDoubles>
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1021 1003 pvqj 4.402932 12.781091 8.139413 0.000000e+00 -0.000000e+00 0.000000e+00 7.695480e-01 3.861500e-01 -2.405620e-01 -4.481220e-01 -0.000000e+00 -0.000000e+00 0.000000e+00
1022 1004 pvqj 6.617557 8.945341 10.802705 0.000000e+00 -0.000000e+00 -0.000000e+00 3.861560e-01 7.695470e-01 -4.481190e-01 -2.405610e-01 -0.000000e+00 -0.000000e+00 -0.000000e+00
1023 1005 pvqj 4.441453 12.806803 10.831983 0.000000e+00 0.000000e+00 -0.000000e+00 8.620230e-01 -1.060240e-01 4.435330e-01 2.212550e-01 -0.000000e+00 0.000000e+00 0.000000e+00
1024 1006 pvqj 4.434929 7.648311 11.745788 -0.000000e+00 -0.000000e+00 -0.000000e+00 3.310000e-03 -1.525800e-02 4.546730e-01 -8.905210e-01 -0.000000e+00 0.000000e+00 0.000000e+00
1025 1007 pvqj 6.649554 11.484061 11.745788 -0.000000e+00 -0.000000e+00 0.000000e+00 3.310000e-03 -1.525800e-02 4.546730e-01 -8.905210e-01 0.000000e+00 0.000000e+00 -0.000000e+00
1026 1008 pvqj 8.86418 7.648308 7.196332 -0.000000e+00 -0.000000e+00 -0.000000e+00 1.526300e-02 -3.312000e-03 8.905120e-01 -4.546910e-01 -0.000000e+00 0.000000e+00 -0.000000e+00
1027 1009 pvqj 11.078805 11.484058 7.196332 0.000000e+00 -0.000000e+00 0.000000e+00 1.526300e-02 -3.312000e-03 8.905120e-01 -4.546910e-01 0.000000e+00 0.000000e+00 0.000000e+00
1028 1010 pvqj 11.046807 8.945341 8.139413 -0.000000e+00 0.000000e+00 0.000000e+00 7.695480e-01 3.861500e-01 -2.405620e-01 -4.481220e-01 0.000000e+00 -0.000000e+00 -0.000000e+00
1029 1011 pvqj 8.870703 12.806803 8.110136 0.000000e+00 -0.000000e+00 0.000000e+00 1.060250e-01 -8.620220e-01 -2.212550e-01 -4.435340e-01 -0.000000e+00 0.000000e+00 0.000000e+00
1030 1012 pvqj 11.085328 8.971053 10.831983 0.000000e+00 -0.000000e+00 -0.000000e+00 8.620230e-01 -1.060240e-01 4.435320e-01 2.212550e-01 -0.000000e+00 -0.000000e+00 -0.000000e+00
1031 1013 pvqj 8.832182 12.781091 10.802705 -0.000000e+00 0.000000e+00 0.000000e+00 3.861560e-01 7.695470e-01 -4.481190e-01 -2.405610e-01 0.000000e+00 0.000000e+00 0.000000e+00
1032 1014 pvqj 8.867188 7.694524 11.716512 0.000000e+00 0.000000e+00 -0.000000e+00 3.135840e-01 -6.359060e-01 6.226170e-01 3.311140e-01 0.000000e+00 -0.000000e+00 -0.000000e+00
1033 1015 pvqj 11.081813 11.530274 11.716512 -0.000000e+00 -0.000000e+00 0.000000e+00 3.135840e-01 -6.359060e-01 6.226170e-01 3.311140e-01 0.000000e+00 -0.000000e+00 -0.000000e+00
1034 1016 pvqj 13.296436 7.694524 7.225607 0.000000e+00 0.000000e+00 0.000000e+00 6.226220e-01 -3.311030e-01 3.135850e-01 6.359060e-01 0.000000e+00 -0.000000e+00 -0.000000e+00
1035 1017 pvqj 15.511061 11.530274 7.225607 -0.000000e+00 0.000000e+00 -0.000000e+00 6.226220e-01 -3.311030e-01 3.135850e-01 6.359060e-01 -0.000000e+00 -0.000000e+00 -0.000000e+00
1036 1018 pvqj 15.514578 8.971053 8.110136 -0.000000e+00 0.000000e+00 0.000000e+00 1.060250e-01 -8.620220e-01 -2.212550e-01 -4.435340e-01 -0.000000e+00 0.000000e+00 0.000000e+00
1037 1019 pvqj 13.261432 12.781091 8.139413 0.000000e+00 0.000000e+00 0.000000e+00 7.695480e-01 3.861500e-01 -2.405620e-01 -4.481220e-01 -0.000000e+00 -0.000000e+00 0.000000e+00
1038 1020 pvqj 15.476057 8.945341 10.802705 -0.000000e+00 0.000000e+00 0.000000e+00 3.861560e-01 7.695470e-01 -4.481190e-01 -2.405610e-01 0.000000e+00 -0.000000e+00 -0.000000e+00
1039 1021 pvqj 13.299953 12.806803 10.831983 -0.000000e+00 -0.000000e+00 0.000000e+00 8.620230e-01 -1.060240e-01 4.435320e-01 2.212550e-01 0.000000e+00 -0.000000e+00 -0.000000e+00
1040 1022 pvqj 13.293429 7.648311 11.745788 0.000000e+00 0.000000e+00 0.000000e+00 3.310000e-03 -1.525900e-02 4.546730e-01 -8.905210e-01 0.000000e+00 -0.000000e+00 -0.000000e+00
1041 1023 pvqj 15.508054 11.484061 11.745788 -0.000000e+00 -0.000000e+00 0.000000e+00 3.310000e-03 -1.525800e-02 4.546730e-01 -8.905210e-01 -0.000000e+00 0.000000e+00 0.000000e+00
1042 </StuntDoubles>
1043 </Snapshot>
1044 </OpenMD>