samples/minimizer/tip4p_two.md

#include "water.md"

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

initialConfig = "./tip4p_two.in";

minimizer = CG;
minimizerMaxIter = 5000;
minimizerWriteFrq = 1;
minimizerStepSize = 0.0001;

forceField = "WATER";
useReactionField = "false";
dielectric = 80.0;
cutoffRadius = 12.0;
switchingRadius = 9.0;
Revision:	1420
Committed:	Tue Jul 27 18:25:02 2004 UTC (20 years, 1 month ago) by gezelter
File size:	323 byte(s)
Log Message:	BASS eradication project (part 4)
#	User	Rev	Content
1	gezelter	1420	#include "water.md"
2
3			nComponents = 1;
4			component{
5			type = "TIP4P";
6			nMol = 2;
7			}
8
9			initialConfig = "./tip4p_two.in";
10
11			minimizer = CG;
12			minimizerMaxIter = 5000;
13			minimizerWriteFrq = 1;
14			minimizerStepSize = 0.0001;
15
16			forceField = "WATER";
17			useReactionField = "false";
18			dielectric = 80.0;
19			cutoffRadius = 12.0;
20			switchingRadius = 9.0;