[gmx-users] Obtaining energies from trr files

Chng Choon Peng cpchng at bii.a-star.edu.sg
Tue Mar 30 02:45:01 CEST 2004

Dear all,

   Is it possible to recover vdW & Coulomb energies between a group of atoms
(not defined as an energy group for MD) and rest of protein from the
trajectory file of positions information?
It was an after-thought to want to compute the interaction energies.

Or there is no other way but to re-run the simulation?

Any help is greatly appreciated. :)


Mr. Choon-Peng CHNG
Research Associate
Computational Biology Group
BioInformatics Institute, BMSI, A*STAR
30 Biopolis Street
#07-01 Matrix Building
Singapore 138671
Tel (O): +65 64788301 Fax (O): +65 64789047

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