hi,
kind of a simple problem (i hope): i did a minimization using AMBER 11:
&cntrl
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
Germany
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
