water/dimer/mix2.md

#include "water.md"

nComponents = 2;
component{
  type = "SSD_E";
  nMol = 1;
}
component{
  type = "TIP4P";
  nMol = 1;
}

initialConfig = "./mix2.in";


ensemble = NVT;
forceField = "DUFF"
electrostaticSummationMethod = "none"
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 = 1e5;

sampleTime = 1e2;
statusTime = 10;
useInitialTime = "false";
useInitialExtendedSystemState = "false";
Revision:	2326
Committed:	Mon Sep 26 14:27:53 2005 UTC (18 years, 9 months ago) by chrisfen
File size:	524 byte(s)
Log Message:	fixing up some samples
#	User	Rev	Content
1	gezelter	2092	#include "water.md"
2
3			nComponents = 2;
4			component{
5			type = "SSD_E";
6			nMol = 1;
7			}
8			component{
9			type = "TIP4P";
10			nMol = 1;
11			}
12
13			initialConfig = "./mix2.in";
14
15
16			ensemble = NVT;
17	chrisfen	2326	forceField = "DUFF"
18			electrostaticSummationMethod = "none"
19	gezelter	2092	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			runTime = 1e5;
33
34			sampleTime = 1e2;
35			statusTime = 10;
36			useInitialTime = "false";
37			useInitialExtendedSystemState = "false";