I do beg pardon if this answer is obvious; I could not discern this from
the AmberTools manual.
Is it possible, in using the xleap interface, to construct a sequence
composed of a single amino acid in zwitterion form? It's clear how to
make zwitterions for two or more amino acids, but I have an unusual
purpose for which I need a single amino acid zwitterion..
If this is not an option, can one advise how one might construct a
zwitterion form in an easily recognizable for the prmtop file?
I am familiar only with writing my own parameters from scratch for a
defined unit (hoping not to reinvent the wheel here), loading a pdb, or
creating a polypeptide through xleap.
Thank you for your time,
--
Dr. Robert Molt Jr.
r.molt.chemical.physics.gmail.com
Nigel Richards Research Group
Department of Chemistry & Chemical Biology
Indiana University-Purdue University Indianapolis
LD 326
402 N. Blackford St.
Indianapolis, IN 46202
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Received on Sat Jan 31 2015 - 22:00:03 PST
