[gmx-users] Solute potential energy
Mark.Abraham at anu.edu.au
Fri Jul 8 00:16:42 CEST 2011
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.
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