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:	2578
Committed:	Wed Feb 1 20:54:46 2006 UTC (18 years, 5 months ago) by chrisfen
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	1490	#include "water.md"
2
3	tim	2489
4	gezelter	1490	component{
5			type = "SPCE";
6			nMol = 256;
7			}
8
9			initialConfig = "./spce.in";
10
11			ensemble = NVE;
12	chrisfen	2326	forceField = "DUFF";
13	chrisfen	2441	electrostaticSummationMethod = "none";
14	chrisfen	2435	//electrostaticScreeningMethod = "damped";
15	chrisfen	2414	dielectric = 80.0;
16	chrisfen	2441	dampingAlpha = 0.15;
17	gezelter	1490	cutoffRadius = 9.0;
18	chrisfen	2441	switchingFunctionType = "fifth_order_polynomial";
19	gezelter	1490
20			targetTemp = 300;
21			targetPressure = 1.0;
22
23			tauThermostat = 1e3;
24			tauBarostat = 1e4;
25
26			dt = 2.0;
27	chrisfen	2437	runTime = 1e3;
28	gezelter	1490	useInitialTime = "false";
29			useInitialExtendedSystemState = "false";
30
31			//tempSet = "true";
32			//thermalTime = 10;
33	chrisfen	2392	sampleTime = 100;
34			statusTime = 2;