[gmx-users] Multiple torsional parameters

Pedro Alexandre Lapido Loureiro paloureiro at biof.ufrj.br
Wed Aug 20 15:33:00 CEST 2003

> 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

More information about the gromacs.org_gmx-users mailing list