samples/gbljtest/gbRotRoundY.md

<OpenMD version=1>
  <MetaData>
#include "gb.md"
#include "lj.md"


component{
  type = "C";
  nMol =1;
}
component{
  type = "GBlinear";
  nMol = 1;
}


ensemble = NVE;
targetTemp = 1;
tauThermostat = 1000;
forceField = "DUFF";

cutoffMethod = "switched";
cutoffRadius = 20.0;
switchingRadius = 18.0;
dt = 1;
runTime = 10000;
useInitialTime = "false";
useInitialExtendedSystemState = "false";

thermalTime = 10;
sampleTime = 100;
statusTime = 1;
  </MetaData>
  <Snapshot>
    <FrameData>
        Time: 0
        Hmat: {{ 69.7166, 0, 0 }, { 0, 69.7166, 0 }, { 0, 0, 69.7166 }}
    </FrameData>
    <StuntDoubles>
         0      pv                  0                  0                  0   0.000000e+00  0.000000e+00  0.000000e+00
         1    pvqj                  8                  0                  3  0.000000e+00  0.000000e+00  0.000000e+00  5.000000e-01  5.000000e-01  5.000000e-01  5.000000e-01  0.000000e+00  0.000000e+00  0.000000e+00
    </StuntDoubles>
  </Snapshot>
</OpenMD>
Revision:	1690
Committed:	Wed Mar 14 18:46:09 2012 UTC (13 years, 2 months ago) by gezelter
File size:	994 byte(s)
Log Message:	Fixed a number of force files to use new Gay Berne format
#	User	Rev	Content
1	gezelter	1390	<OpenMD version=1>
2	chrisfen	1028	<MetaData>
3	gezelter	670	#include "gb.md"
4			#include "lj.md"
5
6	tim	790
7	gezelter	670	component{
8			type = "C";
9			nMol =1;
10			}
11			component{
12	gezelter	983	type = "GBlinear";
13	gezelter	670	nMol = 1;
14			}
15
16
17
18	gezelter	983	ensemble = NVE;
19	gezelter	685	targetTemp = 1;
20			tauThermostat = 1000;
21	gezelter	670	forceField = "DUFF";
22
23	gezelter	1690	cutoffMethod = "switched";
24	gezelter	670	cutoffRadius = 20.0;
25			switchingRadius = 18.0;
26	gezelter	685	dt = 1;
27	gezelter	1690	runTime = 10000;
28	gezelter	670	useInitialTime = "false";
29			useInitialExtendedSystemState = "false";
30
31			thermalTime = 10;
32			sampleTime = 100;
33	gezelter	685	statusTime = 1;
34	chrisfen	1028	</MetaData>
35			<Snapshot>
36			<FrameData>
37			Time: 0
38			Hmat: {{ 69.7166, 0, 0 }, { 0, 69.7166, 0 }, { 0, 0, 69.7166 }}
39			</FrameData>
40			<StuntDoubles>
41			0 pv 0 0 0 0.000000e+00 0.000000e+00 0.000000e+00
42			1 pvqj 8 0 3 0.000000e+00 0.000000e+00 0.000000e+00 5.000000e-01 5.000000e-01 5.000000e-01 5.000000e-01 0.000000e+00 0.000000e+00 0.000000e+00
43			</StuntDoubles>
44			</Snapshot>
45	gezelter	1390	</OpenMD>