samples/gbljtest/gbRotRoundX.md

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


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


ensemble = NVE;
forceField = "DUFF";

cutoffMethod = "switched";
cutoffRadius = 20.0;
switchingRadius = 18.0;
dt = 1.0;
runTime = 1e5;
useInitialTime = "false";
useInitialExtendedSystemState = "false";

thermalTime = 10;
sampleTime = 100;
statusTime = 100;
  </MetaData>
  <Snapshot>
    <FrameData>
        Time: 0
        Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }}
    </FrameData>
    <StuntDoubles>
         0      pv                  0                  0                  0   0.000000e+00  0.000000e+00  0.000000e+00
         1    pvqj                  7                  0                  1  0.000000e+00  0.000000e+00  0.000000e+00  7.071070e-01  7.071070e-01  0.000000e+00  0.000000e+00  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, 1 month ago) by gezelter
File size:	958 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			ensemble = NVE;
19			forceField = "DUFF";
20
21	gezelter	1690	cutoffMethod = "switched";
22	gezelter	670	cutoffRadius = 20.0;
23			switchingRadius = 18.0;
24			dt = 1.0;
25			runTime = 1e5;
26			useInitialTime = "false";
27			useInitialExtendedSystemState = "false";
28
29			thermalTime = 10;
30			sampleTime = 100;
31			statusTime = 100;
32	chrisfen	1028	</MetaData>
33			<Snapshot>
34			<FrameData>
35			Time: 0
36			Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }}
37			</FrameData>
38			<StuntDoubles>
39			0 pv 0 0 0 0.000000e+00 0.000000e+00 0.000000e+00
40			1 pvqj 7 0 1 0.000000e+00 0.000000e+00 0.000000e+00 7.071070e-01 7.071070e-01 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00 0.000000e+00
41			</StuntDoubles>
42			</Snapshot>
43	gezelter	1390	</OpenMD>