samples/minimizer/ssdEM.bass

#include "water.mdl"

nComponents = 1;
component{
  type = "SSD";
  nMol = 256;
}

initialConfig = "./ssdEM.in";

minimizer = CG;
minimizerMaxIter = 500;
minimizerWriteFrq = 1;
minimizerStepSize = 0.01;
forceField = "DUFF";
useReactionField = "false";
dielectric = 80.0;
cutoffRadius = 9.0;
switchingRadius = 7.0;
Revision:	1415
Committed:	Mon Jul 26 17:50:57 2004 UTC (21 years ago) by gezelter
File size:	314 byte(s)
Log Message:	Fixing required keyword annoyances
#	Content
1	#include "water.mdl"
2
3	nComponents = 1;
4	component{
5	type = "SSD";
6	nMol = 256;
7	}
8
9	initialConfig = "./ssdEM.in";
10
11	minimizer = CG;
12	minimizerMaxIter = 500;
13	minimizerWriteFrq = 1;
14	minimizerStepSize = 0.01;
15	forceField = "DUFF";
16	useReactionField = "false";
17	dielectric = 80.0;
18	cutoffRadius = 9.0;
19	switchingRadius = 7.0;