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root/OpenMD/trunk/samples/water/dimer/ssd.md
Revision: 1805
Committed: Wed Oct 17 19:05:12 2012 UTC (12 years, 9 months ago) by gezelter
File size: 1151 byte(s)
Log Message:
Started fixing some samples for OpenMD 2.0 release

File Contents

# Content
1 <OpenMD version=1>
2 <MetaData>
3 #include "water.md"
4
5 component{
6 type = "SSD_E";
7 nMol = 2;
8 }
9
10 ensemble = NVT;
11 forceField = "DUFF";
12 cutoffMethod = "switched";
13 cutoffRadius = 9.0;
14 switchingRadius = 7.8;
15
16 targetTemp = 0.1;
17 targetPressure = 1.0;
18
19 tauThermostat = 1e4;
20 tauBarostat = 1e4;
21
22 dt = 1.0;
23 runTime = 1e4;
24
25 sampleTime = 1e2;
26 statusTime = 10;
27 useInitialTime = "false";
28 useInitialExtendedSystemState = "false";
29 </MetaData>
30 <Snapshot>
31 <FrameData>
32 Time: 100000
33 Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }}
34 Thermostat: 0.0413948 , 4187.83
35 Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }}
36 </FrameData>
37 <StuntDoubles>
38 0 pvqj 1.192654 0.024173 0.011944 -0.000000e+00 0.000000e+00 -0.000000e+00 6.514170e-01 -6.266110e-01 -3.051170e-01 2.998650e-01 0.000000e+00 0.000000e+00 -0.000000e+00
39 1 pvqj 3.837346 -0.024173 -0.011944 0.000000e+00 -0.000000e+00 0.000000e+00 -6.613910e-01 2.582810e-01 -6.644630e-01 2.331120e-01 0.000000e+00 0.000000e+00 0.000000e+00
40 </StuntDoubles>
41 </Snapshot>
42 </OpenMD>