[gmx-users] Obtaining energies from trr files

[Chng Choon Peng]

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. :)


regards,
Choon-Peng

-- 
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
www.bii.a-star.edu.sg/~cpchng