minimizer/water/tip4p_two.bass

#include "water.mdl"

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

initialConfig = "./tip4p_two.init";

minimizer = CG;
minMaxIter = 500000;
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:	1176
Committed:	Wed May 12 22:01:04 2004 UTC (20 years, 1 month ago) by tim
File size:	545 byte(s)
Log Message:	add minimizer sample
#	Content
1	#include "water.mdl"
2
3	nComponents = 1;
4	component{
5	type = "TIP4P";
6	nMol = 2;
7	}
8
9	initialConfig = "./tip4p_two.init";
10
11	minimizer = CG;
12	minMaxIter = 500000;
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";