[gmx-users] Multiple torsional parameters

[Yuguang Mu]

It works, I have tried.

  [ impropers ]
      N    CA    -C     H  improper_X_X_X_X_
  [ impropers ]
      N    CA    -C     H  improper_Y_Y_Y_Y_



Dr. Yuguang Mu
Institute for Physical and Theoretical Chemistry
J.W. Goethe University Frankfurt am Main
Marie Curie Str. 11
60439 Frankfurt/Main, Germany
Tel: +49-(0)69-798-29711

On Wed, 20 Aug 2003, Pedro Alexandre Lapido Loureiro wrote:

>
> > One way is that you can specify one of the torsional in the topological
> > file, or in the the building unit (residue files), such as
> >
> >  [ impropers ]
> >      N    CA    -C     H  improper_X_X_N_H_
> > then you can define yourself what the improper_X_X_N_H_ can be.A
> >
> >
> > Dr. Yuguang Mu
> > Institute for Physical and Theoretical Chemistry
> > J.W. Goethe University Frankfurt am Main
> > Marie Curie Str. 11
> > 60439 Frankfurt/Main, Germany
> > Tel: +49-(0)69-798-29711
> >
>
> Thank you for your reply!
> But I need two "definitions" for a single dihedral.
> This gromacs seems not to accept.
>
> --
> Pedro Alexandre Lapido Loureiro
> Laboratório de Física Biológica
> Instituto de Biofísica
> UFRJ
> Brasil
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