[gmx-users] angular pull code

David Mobley dmobley at gmail.com
Thu Oct 19 19:44:31 CEST 2006


I don't have much (any?) experience with the pull code. But I've done
some computing of PMF's that is somewhat similar to this using just
orientational (angle and dihedral) and distance restraints,
appropriately defined. That might be an option.


On 10/19/06, Soren Enemark <blegbirk at yahoo.dk> wrote:
>  Dear Gromacs users,
>   I would like to compute force of interaction between 2 molecules as a
> function of relative position and, in particular, orientation.
>   I was wondering if I could modify the pull code to include an angular
> harmonic
>   potential. Would that be possible, and if so, does anyone have a
> suggestion as
>   to where and how the modifications should be done?
>   Secondly, but still connected to the above, does anyone have an idea to
> how
>   such an angle should be defined?
>   All inputs are very welcome and highly appreciated.
>   Best regards to all,
>   Soren Enemark
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