samples/shape/linear.md

molecule{
  name = "linear";
  nAtoms = 1;
  atom[0]{
     type="linear";
     position( 0.0, 0.0, 0.0 );
     orientation( 0.0, 0.0, 1.0);
  }
}
molecule{
  name = "Ar";
  nAtoms = 1;
  atom[0]{
     type="Ar";
     position( 0.0, 0.0, 0.0 );
     orientation( 0.0, 0.0, 1.0);
  }
}

nComponents = 1;
component{
  type = "linear";
  nMol = 1;
}

initialConfig = "./linear.in";

forceField = "SHAPES";
cutoffRadius = 12.0;
switchingRadius = 10.2;

targetTemp = 119.8;

ensemble = "NVE";
dt = 1.0;
runTime = 1e3;

sampleTime = 1;
statusTime = 1;
Revision:	514
Committed:	Thu Apr 21 14:12:19 2005 UTC (20 years ago) by chrisfen
File size:	545 byte(s)
Log Message:	Shapes is limping along with a array bounds overwrite (I think...). At least the parser loads the forcefield fine...
#	User	Rev	Content
1	gezelter	156	molecule{
2			name = "linear";
3			nAtoms = 1;
4			atom[0]{
5			type="linear";
6			position( 0.0, 0.0, 0.0 );
7	gezelter	178	orientation( 0.0, 0.0, 1.0);
8	gezelter	156	}
9			}
10	chrisfen	514	molecule{
11			name = "Ar";
12			nAtoms = 1;
13			atom[0]{
14			type="Ar";
15			position( 0.0, 0.0, 0.0 );
16			orientation( 0.0, 0.0, 1.0);
17			}
18			}
19	gezelter	156
20			nComponents = 1;
21			component{
22			type = "linear";
23	chrisfen	514	nMol = 1;
24	gezelter	156	}
25
26			initialConfig = "./linear.in";
27
28			forceField = "SHAPES";
29	chrisfen	514	cutoffRadius = 12.0;
30			switchingRadius = 10.2;
31
32	gezelter	156	targetTemp = 119.8;
33
34			ensemble = "NVE";
35			dt = 1.0;
36	chrisfen	514	runTime = 1e3;
37	gezelter	156
38			sampleTime = 1;
39			statusTime = 1;