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:	1438
Committed:	Thu Jul 29 19:36:58 2004 UTC (21 years ago) by tim
File size:	529 byte(s)
Log Message:	add Makefile.in into zcons
#	User	Rev	Content
1	tim	1438	#include "water.md"
2	tim	1437
3			nComponents = 1;
4			component{
5	tim	1438	type = "SSD";
6	tim	1437	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;