[AMBER] using antechamber to parapetrize non standard amino acid

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From: houcemeddine othman <houcemeddine.othman.pasteur.rns.tn>
Date: Wed, 26 Sep 2012 09:35:40 +0000

Hi,
i aim to parametrize a non standard amino (pyroglutamic acid) acid before running the MD simulation.
I intend to use openbabel for computing the partial charges of my residue then antechamber and parmchk to generate frcmod file. I am not sure if antechamber is a reliable tool to parametrize non standard amino acids.
also, is GRAFF compatible with the FF96 force field?

Houcemeddine Othman
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Received on Wed Sep 26 2012 - 03:00:03 PDT