Limei Zhang wrote:
Dear all,
Is it possible to use GROMACS function(s) to calculate the averaged van
der Waals potential /Coulomb potential between a given residue and the
rest residues in the protein during a certain time of simulation?
Different contributions to the potential can be analyzed by specifying the
appropriate 'energygrps' in the .mdp file.
-Justin
Thanks,
LZhang
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--
========================================
Justin A. Lemkul
Graduate Research Assistant
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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