water/spce/spce.md

#include "water.md"

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

initialConfig = "./spce.in";

ensemble = NVE;
forceField = "DUFF";
electrostaticSummationMethod = "shifted_force";
electrostaticScreeningMethod = "damped";
dielectric = 80.0;
dampingAlpha = 0.2;
cutoffRadius = 9.0;
switchingRadius = 7.7;

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:	715
Committed:	Thu Nov 3 23:11:39 2005 UTC (20 years ago) by chrisfen
File size:	571 byte(s)
Log Message:	mmm... damped shifted force...
#	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	715	electrostaticSummationMethod = "shifted_force";
14			electrostaticScreeningMethod = "damped";
15			dielectric = 80.0;
16			dampingAlpha = 0.2;
17	gezelter	2	cutoffRadius = 9.0;
18			switchingRadius = 7.7;
19
20			targetTemp = 300;
21			targetPressure = 1.0;
22
23			tauThermostat = 1e3;
24			tauBarostat = 1e4;
25
26			dt = 2.0;
27	chrisfen	715	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;