Is it possible to extract single residue energies from a MD run. When searching the maillist
and the web, I mostly get posts on MMPBSA and the usage with single residue energy contribution
to ligand binding and such. What I want is a sort of single residue energy in a normal MD simulation without
ligand and such. To put it very simplified: I want to know how energetically happy some residues are in the course of
the simulation. That is, break down the total energies to single residues (for the energy terms where this is possible).
Thanks a lot!
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Received on Sat Sep 29 2012 - 01:30:03 PDT
