samples/gbljtest/gb2lj1.md

<OOPSE version=4>
  <MetaData>
#include "gb.md"
#include "lj.md"


component{
  type = "GBlinear";
  nMol = 2;
}
component{
  type = "C";
  nMol =1;
}


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

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

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    pvqj                 -7                  0                 -4  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
         1    pvqj                  7                  0                  2  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
         2      pv                  0                  0                  0   0.000000e+00  0.000000e+00  0.000000e+00
    </StuntDoubles>
  </Snapshot>
</OOPSE>
Revision:	2990
Committed:	Thu Aug 31 20:12:12 2006 UTC (17 years, 10 months ago) by chrisfen
File size:	1165 byte(s)
Log Message:	converted samples over to the OOPSE-4 file format Fixed an MPI bug in thermodynamic integration
#	User	Rev	Content
1	chrisfen	2990	<OOPSE version=4>
2			<MetaData>
3	gezelter	2384	#include "gb.md"
4			#include "lj.md"
5
6	tim	2489
7	gezelter	2384	component{
8	gezelter	2802	type = "GBlinear";
9	gezelter	2384	nMol = 2;
10			}
11			component{
12			type = "C";
13			nMol =1;
14			}
15
16
17
18			ensemble = NVT;
19			targetTemp = 1;
20			tauThermostat = 1000;
21			forceField = "DUFF";
22
23			cutoffRadius = 20.0;
24			switchingRadius = 18.0;
25			dt = 1.0;
26			runTime = 1e5;
27			useInitialTime = "false";
28			useInitialExtendedSystemState = "false";
29
30			sampleTime = 100;
31			statusTime = 100;
32	chrisfen	2990	</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 pvqj -7 0 -4 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
40			1 pvqj 7 0 2 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			2 pv 0 0 0 0.000000e+00 0.000000e+00 0.000000e+00
42			</StuntDoubles>
43			</Snapshot>
44			</OOPSE>