water/dimer/two.md

#include "water.md"

nComponents = 1;
component{
  type = "TIP4P";
  nMol = 2;
}

initialConfig = "./two.in";


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

density = 0.0334;

targetTemp = 0.001;
targetPressure = 1.0;

tauThermostat = 1e4;
tauBarostat = 1e4;

dt = 1.0;
runTime = 1e4;

sampleTime = 1e2;
statusTime = 1;
useInitialTime = "false";
useInitialExtendedSystemState = "false";
Revision:	643
Committed:	Tue Oct 4 19:32:58 2005 UTC (20 years, 1 month ago) by chrisfen
Original Path:	*trunk/samples/water/dimer/two.md*
File size:	481 byte(s)
Log Message:	just some random changes when testing
#	User	Rev	Content
1	gezelter	2	#include "water.md"
2
3			nComponents = 1;
4			component{
5			type = "TIP4P";
6			nMol = 2;
7			}
8
9			initialConfig = "./two.in";
10
11
12			ensemble = NVT;
13	chrisfen	627	forceField = "DUFF";
14	chrisfen	639	electrostaticSummationMethod = "none";
15	gezelter	2	dielectric = 80.0;
16			cutoffRadius = 9.0;
17	chrisfen	643	switchingRadius = 7.7;
18	gezelter	2
19			density = 0.0334;
20
21			targetTemp = 0.001;
22			targetPressure = 1.0;
23
24			tauThermostat = 1e4;
25			tauBarostat = 1e4;
26
27			dt = 1.0;
28	chrisfen	643	runTime = 1e4;
29	gezelter	2
30	gezelter	400	sampleTime = 1e2;
31	chrisfen	643	statusTime = 1;
32	gezelter	2	useInitialTime = "false";
33			useInitialExtendedSystemState = "false";