[gmx-users] single point calculation with gromacs

fantasticqhl fantasticqhl at gmail.com
Wed Oct 30 14:31:48 CET 2013

Dear All,

I want to do the single point calculations for my systems with gromacs, I
used the method mentioned on the gmx's website.

mdrun -s sp.tpr -rerun configuration.pdb.

However, I have some questions on how to generate the tpr file for single
point calculation. It didn't work if I used a mdp files of minimization to
generate the tpr file. It worked if I used a mdp files of md in vacuum, but
the energies were much higher than those reported by the 0-step
minimization. I guess that there might be some problem.

Could some one give me some suggestion on the mdp file for this kind of
single point callculations? Thanks very much!

All the best,

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