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root/group/branches/new_design/OOPSE-2.0/src/types/CharmmTorsionType.cpp
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Comparing branches/new_design/OOPSE-2.0/src/types/CharmmTorsionType.cpp (file contents):
Revision 1755 by tim, Wed Nov 17 06:37:56 2004 UTC vs.
Revision 1756 by tim, Thu Nov 18 23:26:27 2004 UTC

# Line 34 | Line 34 | void CharmmTorsionType::calcForce(double cosPhi, doubl
34      
35      std::vector<CharmmTorsionParameter>::iterator i;
36      for (i = parameter_.begin(); i != parameter_.end(); ++i) {
37 <        double k = i->k;
37 >        double kchi= i->kchi;
38          int n = i->n;        
39          double delta = i->delta;
40  
# Line 48 | Line 48 | void CharmmTorsionType::calcForce(double cosPhi, doubl
48                  diff -= OOPSEConstant::TWOPI;
49              }
50              
51 <            V += k * diff * diff;
52 <            dVdPhi += 2.0 * k * diff;
51 >            V += kchi * diff * diff;
52 >            dVdPhi += 2.0 * kchi * diff;
53  
54          } else {
55              //use normal cos form if periodicity is greater than 0
56 <            V += k * (1 + cos(n * phi + delta));
57 <            dVdPhi += -n * k * sin(n * phi + delta);
56 >            V += kchi * (1 + cos(n * phi + delta));
57 >            dVdPhi += -n * kchi * sin(n * phi + delta);
58          }
59      }
60   }

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