[gmx-users] angular pull code
blegbirk at yahoo.dk
Thu Oct 19 18:07:19 CEST 2006
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,
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