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:	2338
Committed:	Wed Sep 28 18:47:01 2005 UTC (18 years, 9 months ago) by chrisfen
File size:	504 byte(s)
Log Message:	fixed some samples
#	Content
1	#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	forceField = "DUFF";
13	electrostaticSummationMethod = "none";
14	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;