[gmx-users] angular pull code

[David Mobley]

Soren,

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.

David


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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