VMD-L Mailing List

From: eneas_at_usal.es
Date: Wed Aug 28 2013 - 05:42:43 CDT

Hi everyone,

I performed an MD simulation of a ligand-protein complex and the performed
an MMPBSA analysis.

I havent got the full version of the MMPBSA, so i canīt do a energy
decomposition scheme of the residues.

Iīm wondering if it is possible to use namd energy plugin selecting the
ligand and each one of the residues. Obviously, itīs not the same type of
calculations, but maybe i can assign a relative % of interaction of the
total...

Any comments will be apreciated.

Thanks in advance.

Carlos T. Nieto
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Carlos T. Nieto
Organic Chemistry Department
University of Salamanca
Avda de los Caidos s/n
37008 Salamanca
SPAIN
T: 00 34 923294474
Fax: 00 34 923294574
email:eneas_at_usal.es
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