samples/zcons/zconsMoving.md

#include "water.md"

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

initialConfig = "./zconsMoving.in";

ensemble = NVE;
forceField = "DUFF";

zconsTime = 1;
zconsTol = 0.01; 

nZconstraints = 1;
zConstraint[0]{
  molIndex =0;
  kRatio = 0.5;
  zPos = 7.80;
}
        

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:	2
Committed:	Fri Sep 24 04:16:43 2004 UTC (21 years, 1 month ago) by gezelter
File size:	529 byte(s)
Log Message:	Import of OOPSE v. 2.0
#	Content
1	#include "water.md"
2
3	nComponents = 1;
4	component{
5	type = "SSD";
6	nMol = 256;
7	}
8
9	initialConfig = "./zconsMoving.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	zPos = 7.80;
22	}
23
24
25	cutoffRadius = 9.0;
26	switchingRadius = 7.8;
27
28	useReactionField = "false";
29
30	dielectric = 80.0;
31
32	density = 0.0334;
33
34	targetTemp = 300;
35	targetPressure = 1.0;
36
37	dt = 1;
38	tauBarostat = 1E5;
39	tauThermostat = 1E3;
40
41	runTime = 1e4;
42	tempSet = false;
43	sampleTime = 100;