samples/gbljtest/2gb.md

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


component{
  type = "GBlinear";
  nMol = 2;
}


ensemble = NVT;
targetTemp = 1;
tauThermostat = 30;
forceField = "DUFF";
forceFieldFileName = "DUFF2.frc";

cutoffRadius = 20.0;
switchingRadius = 18.0;
dt = 1.0;
runTime = 10;
useInitialTime = "false";
useInitialExtendedSystemState = "false";

thermalTime = 10;
sampleTime = 100;
statusTime = 1;
  </MetaData>
  <Snapshot>
    <FrameData>
        Time: 0
        Hmat: {{ 63.7166, 0, 0 }, { 0, 63.7166, 0 }, { 0, 0, 63.7166 }}
    </FrameData>
    <StuntDoubles>
         0    pvqj                  5                  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
         1    pvqj                 -5                  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:	1618
Committed:	Mon Sep 12 17:09:26 2011 UTC (13 years, 8 months ago) by gezelter
File size:	1057 byte(s)
Log Message:	Build fixes for qhull 2011, fixes for compilation with PGI.
#	User	Rev	Content
1	gezelter	1390	<OpenMD version=1>
2	chrisfen	1028	<MetaData>
3	gezelter	685	#include "gb.md"
4			#include "lj.md"
5
6	tim	790
7	gezelter	685	component{
8	gezelter	983	type = "GBlinear";
9	gezelter	685	nMol = 2;
10			}
11
12
13
14			ensemble = NVT;
15	gezelter	1002	targetTemp = 1;
16	gezelter	983	tauThermostat = 30;
17	gezelter	685	forceField = "DUFF";
18	gezelter	1618	forceFieldFileName = "DUFF2.frc";
19	gezelter	685
20			cutoffRadius = 20.0;
21			switchingRadius = 18.0;
22			dt = 1.0;
23	gezelter	1618	runTime = 10;
24	gezelter	685	useInitialTime = "false";
25			useInitialExtendedSystemState = "false";
26
27			thermalTime = 10;
28			sampleTime = 100;
29			statusTime = 1;
30	chrisfen	1028	</MetaData>
31			<Snapshot>
32			<FrameData>
33			Time: 0
34	gezelter	1618	Hmat: {{ 63.7166, 0, 0 }, { 0, 63.7166, 0 }, { 0, 0, 63.7166 }}
35	chrisfen	1028	</FrameData>
36			<StuntDoubles>
37	gezelter	1618	0 pvqj 5 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
38			1 pvqj -5 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
39	chrisfen	1028	</StuntDoubles>
40			</Snapshot>
41	gezelter	1390	</OpenMD>