[AMBER] historical changes to LYN charges in amber03

From: Mark Abraham <mark.j.abraham.gmail.com>
Date: Mon, 05 Sep 2016 15:40:38 +0000

Hi,

Historically, amber99sb and amber03 had the same charges for LYN (e.g.
http://dev-archive.ambermd.org/200406/0002.html), but in AMBER 14 and 16
they differ (see report by a GROMACS user at
https://redmine.gromacs.org/issues/2046). The amber03 paper unfortunately
doesn't give any parameters for LYN (
http://ffamber.cnsm.csulb.edu/ffamber/pdfs/duan_AMBER03_2003jcc.pdf). Is
there another / canonical source for the LYN parameters? Can anyone confirm
that there was a change in AMBER's definition at some point? Were there any
other changes alongside those for LYN?

I'd like to keep the AMBER and GROMACS implementations of AMBER force
fields in step with such fixes - is there any easy way to find what changes
have taken place in AMBER over the years?

Thanks!

Mark
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Received on Mon Sep 05 2016 - 09:00:02 PDT