parameterizing a beta aminocyclohexanecarboxylic acid

From: regafan_at_usc.es
Date: Tue Oct 16 2007 - 05:30:36 CDT

Hello,
I am quite new in Molecular Dynamics and I would like to simulate a
system that contains an aminocyclohexanecarboxylic acid using
NAMD/Charmm. I am trying to find the parameters for this residue. Has
anybody, by chance, did it before? I have read the tutorial
"Parameterizing a Novel Residue", but the proposed example presented
there asummes modification of a known residue, similar to the
problematic one, for the construction of the topology. In this case, I
have a beta amino acid, how could I do this?

Thanks a lot in advance for your help,

Rebeca García Fandiño Ph.D.
Parc Cientific de Barcelona
08028 Barcelona
e-mail: regafan_at_usc.es

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