[gmx-users] Fast energy evaluation
András Ferenc WACHA
wacha.andras at ttk.mta.hu
Thu Apr 6 12:46:48 CEST 2017
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 the need to calculate the energy
multiple times, each time with different bond/angle/dihedral parameters.
Currently I use a single-step mdrun (integrator = steep) and
"gmx_energy" to extract the energy terms, but the overhead of calling
grompp, mdrun and energy in each case for each structure is too much. In
charmm you can write a script for this job: is there an equivalent in
gromacs without the overheads?
Thank you in advance.
András Ferenc Wacha, PhD
research fellow, CREDO instrument responsible
Biological Nanochemistry Research Group
Institute of Materials and Environmental Chemistry
Research Centre for Natural Sciences
Hungarian Academy of Sciences (RCNS HAS)
Magyar tudósok körútja 2.
H-1117 Budapest, Hungary
CREDO SAXS instrument: http://credo.ttk.mta.hu
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