water/spce/spce.md

#include "water.md"

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

initialConfig = "./spce.in";

ensemble = NVE;
forceField = "DUFF";
electrostaticSummationMethod = "shifted_potential";
//electrostaticScreeningMethod = "damped";
dielectric = 80.0;
dampingAlpha = 0.25;
cutoffRadius = 9.0;
switchingRadius = 9.0;
//switchingFunctionType = "fifth_order_polynomial";

targetTemp = 300;
targetPressure = 1.0;

tauThermostat = 1e3;
tauBarostat = 1e4;

dt = 2.0;
runTime = 5e3;
useInitialTime = "false";
useInitialExtendedSystemState = "false";

//tempSet = "true";
//thermalTime = 10;
sampleTime = 100;
statusTime = 2;
Revision:	736
Committed:	Tue Nov 15 16:37:51 2005 UTC (19 years, 8 months ago) by chrisfen
Original Path:	*trunk/samples/water/spce/spce.md*
File size:	630 byte(s)
Log Message:	just playing around - we need to refresh all the samples sometime soon...
#	User	Rev	Content
1	gezelter	2	#include "water.md"
2
3			nComponents = 1;
4			component{
5			type = "SPCE";
6			nMol = 256;
7			}
8
9			initialConfig = "./spce.in";
10
11			ensemble = NVE;
12	chrisfen	627	forceField = "DUFF";
13	chrisfen	736	electrostaticSummationMethod = "shifted_potential";
14			//electrostaticScreeningMethod = "damped";
15	chrisfen	715	dielectric = 80.0;
16	chrisfen	736	dampingAlpha = 0.25;
17	gezelter	2	cutoffRadius = 9.0;
18	chrisfen	736	switchingRadius = 9.0;
19			//switchingFunctionType = "fifth_order_polynomial";
20	gezelter	2
21			targetTemp = 300;
22			targetPressure = 1.0;
23
24			tauThermostat = 1e3;
25			tauBarostat = 1e4;
26
27			dt = 2.0;
28	chrisfen	736	runTime = 5e3;
29	gezelter	2	useInitialTime = "false";
30			useInitialExtendedSystemState = "false";
31
32			//tempSet = "true";
33			//thermalTime = 10;
34	chrisfen	693	sampleTime = 100;
35			statusTime = 2;