[gmx-users] calculate the dihed torsion energy

[David van der Spoel]

On 12/07/16 10:12, 王珍 wrote:
> Hi all,
>     I want to calculate the dihed torsion energy(for example the dihed of o3'-p-o5'-c5') using gromacs, how can i define the exergy_groups and how can I extract the energy?
> Thank you very much.
>
You can not in a simple manner. You would have to modify the topology to 
have all other torsions set to have zero parameters, and then do a zero 
step simulation (which will compute the energies ones but not integrate 
the positions).

-- 
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se