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 = "DUFF";
electrostaticSummationMethod = "none";
dielectric = 80.0;
cutoffRadius = 12.0;
switchingRadius = 9.0;
Revision:	2326
Committed:	Mon Sep 26 14:27:53 2005 UTC (19 years, 7 months ago) by chrisfen
File size:	333 byte(s)
Log Message:	fixing up some samples
#	Content
1	#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 = "DUFF";
17	electrostaticSummationMethod = "none";
18	dielectric = 80.0;
19	cutoffRadius = 12.0;
20	switchingRadius = 9.0;