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root/group/trunk/OOPSE-2.0/samples/shape/linear.md
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Comparing trunk/OOPSE-2.0/samples/shape/linear.md (file contents):
Revision 1687 by chrisfen, Fri Oct 29 22:27:49 2004 UTC vs.
Revision 2211 by chrisfen, Thu Apr 21 14:12:19 2005 UTC

# Line 7 | Line 7 | molecule{
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 = 2;
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 = 1e1;
36 > runTime = 1e3;
37  
38   sampleTime = 1;
39   statusTime = 1;

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