AMBER Archive (2000)Subject: Re: interaction energy
From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Thu Sep 21 2000 - 10:23:00 CDT
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://www.amber.ucsf.edu/amber/bugs.html
Bill Ross
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