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;

electrostaticSummationMethod = "none";

dielectric = 80.0;

density = 0.0334;

targetTemp = 300;
targetPressure = 1.0;

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

runTime = 1e4;
tempSet = false;
sampleTime = 100;
Revision:	2311
Committed:	Tue Sep 20 15:34:15 2005 UTC (18 years, 9 months ago) by chrisfen
File size:	523 byte(s)
Log Message:	fixed up some sample md files
#	Content
1	#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	electrostaticSummationMethod = "none";
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;