Jonathan Reyles wrote:
Is there any utility/tool out there that can take an outputted GROMACS
trajectory, and output the energies (electric potential, VDW, etc.) of
all residue-residue specific interactions as a function of time? The
g_energy utility does not give me the data I want, and it will not
even allow you to index and compare two residues.
You can if you utilize energygrps in the .mdp file, listing all of the residues
of interest. This will, naturally, make the .edr file enormous, but you can
then extract any or all of these residue-residue pairs using g_energy.
-Justin
Thanks,
Jon
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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