samples/minimizer/tip4p_two.bass

#include "water.mdl"

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

initialConfig = "./tip4p_two.in";

minimizer = CG;
minMaxIter = 5000;
minWriteFrq = 1;
minStepSize = 0.0001;

forceField = "WATER";
useReactionField = "false";
dielectric = 80.0;
density = 0.0334;
cutoffRadius = 12.0;
switchingRadius = 9.0;
targetTemp = 10.0;
targetPressure = 1.0;

tauThermostat = 5e2;
tauBarostat = 5e2;

dt = 1.0e-1;
runTime = 1e4;

sampleTime = 10;
statusTime = 1.0e-1;
useInitialTime = "false";
useInitialExtendedSystemState = "false";
Revision:	1399
Committed:	Fri Jul 23 19:31:49 2004 UTC (21 years ago) by gezelter
File size:	541 byte(s)
Log Message:	minimizer sample changes
#	User	Rev	Content
1	gezelter	1399	#include "water.mdl"
2
3			nComponents = 1;
4			component{
5			type = "TIP4P";
6			nMol = 2;
7			}
8
9			initialConfig = "./tip4p_two.in";
10
11			minimizer = CG;
12			minMaxIter = 5000;
13			minWriteFrq = 1;
14			minStepSize = 0.0001;
15
16			forceField = "WATER";
17			useReactionField = "false";
18			dielectric = 80.0;
19			density = 0.0334;
20			cutoffRadius = 12.0;
21			switchingRadius = 9.0;
22			targetTemp = 10.0;
23			targetPressure = 1.0;
24
25			tauThermostat = 5e2;
26			tauBarostat = 5e2;
27
28			dt = 1.0e-1;
29			runTime = 1e4;
30
31			sampleTime = 10;
32			statusTime = 1.0e-1;
33			useInitialTime = "false";
34			useInitialExtendedSystemState = "false";