water/spce/spce.md

#include "water.md"

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

initialConfig = "./spce.in";

ensemble = NVE;
forceField = "DUFF";
electrostaticSummationMethod = "none"
dielectric = 80.0;
cutoffRadius = 9.0;
switchingRadius = 7.7;

targetTemp = 300;
targetPressure = 1.0;

tauThermostat = 1e3;
tauBarostat = 1e4;

dt = 2.0;
runTime = 1e4;
useInitialTime = "false";
useInitialExtendedSystemState = "false";

//tempSet = "true";
//thermalTime = 10;
sampleTime = 1000;
statusTime = 100;
Revision:	2326
Committed:	Mon Sep 26 14:27:53 2005 UTC (18 years, 9 months ago) by chrisfen
File size:	503 byte(s)
Log Message:	fixing up some samples
#	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			electrostaticSummationMethod = "none"
14	gezelter	1490	dielectric = 80.0;
15			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			runTime = 1e4;
26			useInitialTime = "false";
27			useInitialExtendedSystemState = "false";
28
29			//tempSet = "true";
30			//thermalTime = 10;
31			sampleTime = 1000;
32			statusTime = 100;