On 8/07/2011 1:06 AM, Francesco Musiani wrote:
Dear Gromacs users,
I have the following problem: I need to calculate the potential energy
of a protein surrounded by explicit water.
In particular, I need to calculate the bond, angle, proper dihedral and
improper dihedral terms of potential energy for the solute protein only.
How can I extract this values from a trajectory?
Cunning use of mdrun -rerun makes this fairly easy to achieve. Use
trjconv and tpbconv to create subsets to rerun, IIRC. Search the
archives for details.
Mark
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