water/tip4p/tp4.md

#include "water.md"

nComponents = 1;
component{
  type = "TIP4P";
  nMol = 256;
}

initialConfig = "./tp4.in";

ensemble = NVE;
forceField = "DUFF";
electrostaticSummationMethod = "none";
dampingAlpha = 0.25;
dielectric = 80.0;
cutoffRadius = 9.0;
switchingRadius = 7.7;

targetTemp = 300;
targetPressure = 1.0;

tauThermostat = 1e3;
tauBarostat = 1e4;

dt = 2.0;
runTime = 1e4;
useInitialTime = "false";
useInitialExtendedSystemState = "false";

//tempSet = "true";
//thermalTime = 10;
sampleTime = 100;
statusTime = 10;
Revision:	643
Committed:	Tue Oct 4 19:32:58 2005 UTC (20 years, 1 month ago) by chrisfen
Original Path:	*trunk/samples/water/tip4p/tp4.md*
File size:	523 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 = 256;
7			}
8
9			initialConfig = "./tp4.in";
10
11			ensemble = NVE;
12	chrisfen	627	forceField = "DUFF";
13	chrisfen	639	electrostaticSummationMethod = "none";
14	chrisfen	643	dampingAlpha = 0.25;
15	gezelter	2	dielectric = 80.0;
16			cutoffRadius = 9.0;
17			switchingRadius = 7.7;
18
19			targetTemp = 300;
20			targetPressure = 1.0;
21
22			tauThermostat = 1e3;
23			tauBarostat = 1e4;
24
25			dt = 2.0;
26			runTime = 1e4;
27			useInitialTime = "false";
28			useInitialExtendedSystemState = "false";
29
30			//tempSet = "true";
31			//thermalTime = 10;
32	chrisfen	643	sampleTime = 100;
33			statusTime = 10;