[gmx-users] OPLS Fourier dihedraltypes vs Ryckaert-Bellemans

[pqchen at eyou.com]

Dear gmx-users:
  From the literature I know the torsion parameters of NA-CW-CT-CT in fourier
form is V1=2.344 kcal/mol, V2=-0.076 kcal/mol, V3=-1.224 kcal/mol,but I don't
know the parameters of V0. So I can't sucessfully translate the OPLS parametes
to RB parameters.
  Can I use the fourier form parameters in the topol file?
  For example:
  NA   CW   CT  CT  1 0.000  9.814   1  180.000  -0.318   2	0.000  5.125   3
  Thank you for any help!
  Best wish!
                                                              Peiquan Chen





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