[AMBER] single amino acid energies

From: André C. Stiel <andre.stiel.tuebingen.mpg.de>
Date: Fri, 24 Jun 2011 09:14:04 +0200


kind of a simple problem (i hope): i did a minimization using AMBER 11:
 imin = 1,
 maxcyc = 2500,
 ncyc = 1000,
 ntb = 1,
 ntr = 0,
 cut = 10.0

In the .out file I get the energy information over the whole protein. What should I do to just get the energies of a single amino acid?
Is "idecomp" the way? Mind, I don´t want any fancy stuff, I just want to know how "happy" this particular amino acid is energy wise.

Thanx a lot!

AMBER mailing list
Received on Fri Jun 24 2011 - 00:30:06 PDT
Custom Search