water/spce/spce.md

#include "water.md"

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

initialConfig = "./spce.in";

ensemble = NVE;
forceField = "DUFF";
//electrostaticSummationMethod = "reaction_field";
//dielectric = 80.0;
cutoffRadius = 9.0;
switchingRadius = 7.7;

targetTemp = 300;
targetPressure = 1.0;

tauThermostat = 1e3;
tauBarostat = 1e4;

dt = 2.0;
runTime = 5e2;
useInitialTime = "false";
useInitialExtendedSystemState = "false";

//tempSet = "true";
//thermalTime = 10;
sampleTime = 100;
statusTime = 2;
Revision:	2392
Committed:	Sun Oct 23 21:06:42 2005 UTC (18 years, 8 months ago) by chrisfen
File size:	515 byte(s)
Log Message:	reaction field now works for charges
#	User	Rev	Content
1	gezelter	1490	#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	2326	forceField = "DUFF";
13	chrisfen	2392	//electrostaticSummationMethod = "reaction_field";
14			//dielectric = 80.0;
15	gezelter	1490	cutoffRadius = 9.0;
16			switchingRadius = 7.7;
17
18			targetTemp = 300;
19			targetPressure = 1.0;
20
21			tauThermostat = 1e3;
22			tauBarostat = 1e4;
23
24			dt = 2.0;
25	chrisfen	2392	runTime = 5e2;
26	gezelter	1490	useInitialTime = "false";
27			useInitialExtendedSystemState = "false";
28
29			//tempSet = "true";
30			//thermalTime = 10;
31	chrisfen	2392	sampleTime = 100;
32			statusTime = 2;