[AMBER] energy of a single amino acid during minimization

From: André C. Stiel <andre.stiel.tuebingen.mpg.de>
Date: Wed, 22 Jun 2011 12:10:47 +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!

André C. Stiel, Dr.

Max-Planck-Institute for
Developmental Biology
AG Hoecker

Spemannstr. 35
72076 Tübingen

phone +49-7071-601-365
fax +49-7071-601-308
mail Andre.Stiel.tuebingen.mpg.de

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Received on Wed Jun 22 2011 - 03:30:03 PDT
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