water/spce/spce.md

#include "water.md"


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

initialConfig = "./spce.in";

ensemble = NVE;
forceField = "DUFF";
electrostaticSummationMethod = "none";
//electrostaticScreeningMethod = "damped";
dielectric = 80.0;
dampingAlpha = 0.15;
cutoffRadius = 9.0;
switchingFunctionType = "fifth_order_polynomial";

targetTemp = 300;
targetPressure = 1.0;

tauThermostat = 1e3;
tauBarostat = 1e4;

dt = 2.0;
runTime = 1e3;
useInitialTime = "false";
useInitialExtendedSystemState = "false";

//tempSet = "true";
//thermalTime = 10;
sampleTime = 100;
statusTime = 2;
Revision:	878
Committed:	Wed Feb 1 20:54:46 2006 UTC (19 years, 6 months ago) by chrisfen
Original Path:	*trunk/samples/water/spce/spce.md*
File size:	576 byte(s)
Log Message:	Changes to cutoff radius setting to a more logical procedure - still may change...
#	User	Rev	Content
1	gezelter	2	#include "water.md"
2
3	tim	790
4	gezelter	2	component{
5			type = "SPCE";
6			nMol = 256;
7			}
8
9			initialConfig = "./spce.in";
10
11			ensemble = NVE;
12	chrisfen	627	forceField = "DUFF";
13	chrisfen	742	electrostaticSummationMethod = "none";
14	chrisfen	736	//electrostaticScreeningMethod = "damped";
15	chrisfen	715	dielectric = 80.0;
16	chrisfen	742	dampingAlpha = 0.15;
17	gezelter	2	cutoffRadius = 9.0;
18	chrisfen	742	switchingFunctionType = "fifth_order_polynomial";
19	gezelter	2
20			targetTemp = 300;
21			targetPressure = 1.0;
22
23			tauThermostat = 1e3;
24			tauBarostat = 1e4;
25
26			dt = 2.0;
27	chrisfen	738	runTime = 1e3;
28	gezelter	2	useInitialTime = "false";
29			useInitialExtendedSystemState = "false";
30
31			//tempSet = "true";
32			//thermalTime = 10;
33	chrisfen	693	sampleTime = 100;
34			statusTime = 2;