water/dimer/cl.md

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


component{
  type = "Cl-";
  nMol = 1;
}
component{
  type = "SSD_E";
  nMol = 1;
}


ensemble = NVT;
forceField = "DUFF";
electrostaticSummationMethod = "none";
dielectric = 80.0;
cutoffRadius = 9.0;
switchingRadius = 7.8;


targetTemp = 0.001;
targetPressure = 1.0;

tauThermostat = 1e4;
tauBarostat = 1e4;

dt = 1.0;
runTime = 1e3;

sampleTime = 10;
statusTime = 1;
useInitialTime = "false";
useInitialExtendedSystemState = "false";

//tempSet = "true";
//thermalTime = 100;
  </MetaData>
  <Snapshot>
    <FrameData>
        Time: 1000
        Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }}
  Thermostat: 0.0385672 , 36.2096
    Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }}
    </FrameData>
    <StuntDoubles>
         0      pv           4.596242           0.717716          -0.489407   0.000000e+00  0.000000e+00 -0.000000e+00
         1    pvqj            1.81745          -1.440934           0.945913 -0.000000e+00 -0.000000e+00  0.000000e+00  2.831510e-01 -6.511590e-01 -5.879580e-01 -3.874570e-01 -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:	1169 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	2092	#include "water.md"
4
5	tim	2489
6	gezelter	2092	component{
7	chrisfen	2294	type = "Cl-";
8	gezelter	2092	nMol = 1;
9			}
10			component{
11	chrisfen	2294	type = "SSD_E";
12	gezelter	2092	nMol = 1;
13			}
14
15
16
17			ensemble = NVT;
18	chrisfen	2326	forceField = "DUFF";
19	chrisfen	2338	electrostaticSummationMethod = "none";
20	gezelter	2092	dielectric = 80.0;
21			cutoffRadius = 9.0;
22			switchingRadius = 7.8;
23
24
25	tim	2489
26	gezelter	2092	targetTemp = 0.001;
27			targetPressure = 1.0;
28
29			tauThermostat = 1e4;
30			tauBarostat = 1e4;
31
32			dt = 1.0;
33	chrisfen	2155	runTime = 1e3;
34	gezelter	2092
35	chrisfen	2155	sampleTime = 10;
36			statusTime = 1;
37	gezelter	2092	useInitialTime = "false";
38			useInitialExtendedSystemState = "false";
39	chrisfen	2155
40			//tempSet = "true";
41			//thermalTime = 100;
42	chrisfen	2990	</MetaData>
43			<Snapshot>
44			<FrameData>
45			Time: 1000
46			Hmat: {{ 59.7166, 0, 0 }, { 0, 59.7166, 0 }, { 0, 0, 59.7166 }}
47			Thermostat: 0.0385672 , 36.2096
48			Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }}
49			</FrameData>
50			<StuntDoubles>
51			0 pv 4.596242 0.717716 -0.489407 0.000000e+00 0.000000e+00 -0.000000e+00
52			1 pvqj 1.81745 -1.440934 0.945913 -0.000000e+00 -0.000000e+00 0.000000e+00 2.831510e-01 -6.511590e-01 -5.879580e-01 -3.874570e-01 -0.000000e+00 -0.000000e+00 0.000000e+00
53			</StuntDoubles>
54			</Snapshot>
55			</OOPSE>