I'm trying to calculate the interaction energy between a drug molecule
and the receptor over a MD trajectory. Can anyone tel me how I would go
about obtaining this interaction energy?
1. Convert the mdcrd to a series of restrt files with carnal.
2. Run anal on each one. But first test if the energies are
consistent, given the bugs: http://amber.ch.ic.ac.uk/bugs.html
Bill Ross
Received on Thu Sep 21 2000 - 08:23:00 PDT
