water/dimer/cl.md

#include "water.md"

nComponents = 2;
component{
  type = "Cl-";
  nMol = 1;
}
component{
  type = "SSD_E";
  nMol = 1;
}

initialConfig = "./cl.in";


ensemble = NVT;
forceField = "WATER";
useReactionField = "false";
dielectric = 80.0;
cutoffRadius = 9.0;
switchingRadius = 7.8;

density = 0.0334;

targetTemp = 0.001;
targetPressure = 1.0;

tauThermostat = 1e4;
tauBarostat = 1e4;

dt = 1.0;
runTime = 1e3;

sampleTime = 10;
statusTime = 1;
useInitialTime = "false";
useInitialExtendedSystemState = "false";

//tempSet = "true";
//thermalTime = 100;
Revision:	595
Committed:	Thu Sep 15 00:11:52 2005 UTC (19 years, 10 months ago) by chrisfen
Original Path:	*trunk/samples/water/dimer/cl.md*
File size:	552 byte(s)
Log Message:	just some testing
#	User	Rev	Content
1	gezelter	408	#include "water.md"
2
3			nComponents = 2;
4			component{
5	chrisfen	595	type = "Cl-";
6	gezelter	408	nMol = 1;
7			}
8			component{
9	chrisfen	595	type = "SSD_E";
10	gezelter	408	nMol = 1;
11			}
12
13			initialConfig = "./cl.in";
14
15
16			ensemble = NVT;
17			forceField = "WATER";
18			useReactionField = "false";
19			dielectric = 80.0;
20			cutoffRadius = 9.0;
21			switchingRadius = 7.8;
22
23			density = 0.0334;
24
25			targetTemp = 0.001;
26			targetPressure = 1.0;
27
28			tauThermostat = 1e4;
29			tauBarostat = 1e4;
30
31			dt = 1.0;
32	chrisfen	458	runTime = 1e3;
33	gezelter	408
34	chrisfen	458	sampleTime = 10;
35			statusTime = 1;
36	gezelter	408	useInitialTime = "false";
37			useInitialExtendedSystemState = "false";
38	chrisfen	458
39			//tempSet = "true";
40			//thermalTime = 100;