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Activity for Paul

  • Paul Paul modified a comment on discussion Help

    Hello there, I'm trying to carry out some MC simulations of cyclopentane with Towhee using the TraPPE potential. If I'm reading the manual correctly the torsion coefficents should be c0 = 0.5020000000E+03 c1 = 0.4591400000E+05 c2 = -0.1651800000E+05 c3 = 0.1496000000E+04 and the bend coefficient K = 0.3125000000E+05 Which are quite large and I'm having some trouble generating realistic conformations for this molecule. So far I've tried many different combinations of cbmc parameter values and generation...

  • Paul Paul posted a comment on discussion Help

    Hello there, I'm trying to carry out some MC simulations of cyclopentane with Towhee using the TraPPE parameters. If I'm reading the manual correctly the torsion coefficents should be c0 = 0.5020000000E+03 c1 = 0.4591400000E+05 c2 = -0.1651800000E+05 c3 = 0.1496000000E+04 and the bend coefficient K = 0.3125000000E+05 Which are quite large and I'm having some trouble generating realistic conformations for this molecule. So far I've tried many different combinations of cmbc parameter values and generation...

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