Re: [gmx-users] Fast energy evaluation

Hi, In addition to Erik's tip: once you have a tpr (made once with grompp), change it for every iteration by writing your new parameters directly to the tpr file, bypassing grompp entirely. This will require a custom script and might not be completely trivial though. Peter On 06-04-17 13:15,

Re: [gmx-users] Fast energy evaluation

Hi, http://www.gromacs.org/Documentation/How-tos/Single-Point_Energy Mark On Thu, Apr 6, 2017 at 1:00 PM Erik Marklund wrote: > Dear Andras, > > Concatenate all structures into one trajectory and issue gmx mdrun -rerun. > That will evaluate the energies for all

Re: [gmx-users] Fast energy evaluation

Dear Andras, Concatenate all structures into one trajectory and issue gmx mdrun -rerun. That will evaluate the energies for all conformations. You will of course need a tpr file too. Kind regards, Erik __ Erik Marklund, PhD, Marie Skłodowska Curie

[gmx-users] Fast energy evaluation

Dear Gromacs Users, does someone know a way to quickly evaluate the energy of a few structures? In more detail: I have several conformations of the same peptide, stored in PDB format. In principle, they have the same topology. I want to optimize various force field parameters, which involves