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:	2211
Committed:	Thu Apr 21 14:12:19 2005 UTC (19 years, 2 months 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...
#	Content
1	molecule{
2	name = "linear";
3	nAtoms = 1;
4	atom[0]{
5	type="linear";
6	position( 0.0, 0.0, 0.0 );
7	orientation( 0.0, 0.0, 1.0);
8	}
9	}
10	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
20	nComponents = 1;
21	component{
22	type = "linear";
23	nMol = 1;
24	}
25
26	initialConfig = "./linear.in";
27
28	forceField = "SHAPES";
29	cutoffRadius = 12.0;
30	switchingRadius = 10.2;
31
32	targetTemp = 119.8;
33
34	ensemble = "NVE";
35	dt = 1.0;
36	runTime = 1e3;
37
38	sampleTime = 1;
39	statusTime = 1;