water/tip3p_ice/tp3.md

#include "water.md"

nComponents = 1;
component{
  type = "TIP3P";
  nMol = 1000;
}

initialConfig = "./tp3.in";

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

density = 0.0334;

targetTemp = 200;
targetPressure = 1.0;

tauThermostat = 1e3;
tauBarostat = 5e3;

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

//tempSet = "true";
//thermalTime = 10;
sampleTime = 100;
statusTime = 2;
Revision:	643
Committed:	Tue Oct 4 19:32:58 2005 UTC (20 years, 1 month ago) by chrisfen
Original Path:	*trunk/samples/water/tip3p_ice/tp3.md*
File size:	521 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 = "TIP3P";
6			nMol = 1000;
7			}
8
9			initialConfig = "./tp3.in";
10
11			ensemble = NVT;
12	chrisfen	627	forceField = "DUFF";
13	chrisfen	639	electrostaticSummationMethod = "none";
14	gezelter	2	dielectric = 80.0;
15			cutoffRadius = 9.0;
16			switchingRadius = 7.7;
17
18			density = 0.0334;
19
20			targetTemp = 200;
21			targetPressure = 1.0;
22
23			tauThermostat = 1e3;
24			tauBarostat = 5e3;
25
26			dt = 2.0;
27	chrisfen	643	runTime = 1e4;
28	gezelter	2	useInitialTime = "false";
29			useInitialExtendedSystemState = "false";
30
31			//tempSet = "true";
32			//thermalTime = 10;
33			sampleTime = 100;
34	chrisfen	643	statusTime = 2;