water/dimer/two.md

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


component{
  type = "TIP4P";
  nMol = 2;
}


ensemble = NVT;
forceField = "DUFF";
electrostaticSummationMethod = "none";
dielectric = 80.0;
cutoffRadius = 9.0;
switchingRadius = 7.7;


targetTemp = 0.001;
targetPressure = 1.0;

tauThermostat = 1e4;
tauBarostat = 1e4;

dt = 1.0;
runTime = 1e4;

sampleTime = 1e2;
statusTime = 1;
useInitialTime = "false";
useInitialExtendedSystemState = "false";
  </MetaData>
  <Snapshot>
    <FrameData>
        Time: 99991
        Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }}
  Thermostat: -0.00400019 , 11.42
    </FrameData>
    <StuntDoubles>
         0    pvqj           1.139005            0.02947           0.017771  8.100000e-05 -2.510000e-04  2.200000e-05  6.728890e-01 -5.173170e-01 -5.134360e-01  1.264420e-01  1.472000e-03  3.632000e-03 -9.030000e-04
         1    pvqj           3.860995           -0.02947          -0.017771 -8.100000e-05  2.510000e-04 -2.200000e-05  7.059430e-01  1.780690e-01 -5.268640e-01  4.385770e-01 -1.064400e-02  2.690000e-03  1.290000e-04
    </StuntDoubles>
  </Snapshot>
</OOPSE>
Revision:	2990
Committed:	Thu Aug 31 20:12:12 2006 UTC (17 years, 10 months ago) by chrisfen
File size:	1131 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	1490	#include "water.md"
4
5	tim	2489
6	gezelter	1490	component{
7			type = "TIP4P";
8			nMol = 2;
9			}
10
11
12
13			ensemble = NVT;
14	chrisfen	2326	forceField = "DUFF";
15	chrisfen	2338	electrostaticSummationMethod = "none";
16	gezelter	1490	dielectric = 80.0;
17			cutoffRadius = 9.0;
18	chrisfen	2342	switchingRadius = 7.7;
19	gezelter	1490
20
21	tim	2489
22	gezelter	1490	targetTemp = 0.001;
23			targetPressure = 1.0;
24
25			tauThermostat = 1e4;
26			tauBarostat = 1e4;
27
28			dt = 1.0;
29	chrisfen	2342	runTime = 1e4;
30	gezelter	1490
31	gezelter	2084	sampleTime = 1e2;
32	chrisfen	2342	statusTime = 1;
33	gezelter	1490	useInitialTime = "false";
34			useInitialExtendedSystemState = "false";
35	chrisfen	2990	</MetaData>
36			<Snapshot>
37			<FrameData>
38			Time: 99991
39			Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }}
40			Thermostat: -0.00400019 , 11.42
41			</FrameData>
42			<StuntDoubles>
43			0 pvqj 1.139005 0.02947 0.017771 8.100000e-05 -2.510000e-04 2.200000e-05 6.728890e-01 -5.173170e-01 -5.134360e-01 1.264420e-01 1.472000e-03 3.632000e-03 -9.030000e-04
44			1 pvqj 3.860995 -0.02947 -0.017771 -8.100000e-05 2.510000e-04 -2.200000e-05 7.059430e-01 1.780690e-01 -5.268640e-01 4.385770e-01 -1.064400e-02 2.690000e-03 1.290000e-04
45			</StuntDoubles>
46			</Snapshot>
47			</OOPSE>