samples/zcons/zconsFixed.md

#include "water.md"

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

initialConfig = "./zconsFixed.in";

ensemble = NVE;
forceField = "DUFF";

zconsTime = 1;
zconsTol = 0.01; 

nZconstraints = 1;
zConstraint[0]{
  molIndex =0;
  kRatio = 0.5;
}
        
cutoffRadius = 9.0;
switchingRadius = 7.8;

useReactionField = "false";

dielectric = 80.0;

density = 0.0334;

targetTemp = 300;
targetPressure = 1.0;

dt = 1;
tauBarostat = 1E5;
tauThermostat = 1E3;

runTime = 1e4;
tempSet = false;
sampleTime = 100;
Revision:	1490
Committed:	Fri Sep 24 04:16:43 2004 UTC (19 years, 9 months ago) by gezelter
File size:	512 byte(s)
Log Message:	Import of OOPSE v. 2.0
#	User	Rev	Content
1	gezelter	1490	#include "water.md"
2
3			nComponents = 1;
4			component{
5			type = "SSD";
6			nMol = 256;
7			}
8
9			initialConfig = "./zconsFixed.in";
10
11			ensemble = NVE;
12			forceField = "DUFF";
13
14			zconsTime = 1;
15			zconsTol = 0.01;
16
17			nZconstraints = 1;
18			zConstraint[0]{
19			molIndex =0;
20			kRatio = 0.5;
21			}
22
23			cutoffRadius = 9.0;
24			switchingRadius = 7.8;
25
26			useReactionField = "false";
27
28			dielectric = 80.0;
29
30			density = 0.0334;
31
32			targetTemp = 300;
33			targetPressure = 1.0;
34
35			dt = 1;
36			tauBarostat = 1E5;
37			tauThermostat = 1E3;
38
39			runTime = 1e4;
40			tempSet = false;
41			sampleTime = 100;