[MMTK] Amber charges in MMTK 2.4.6

Konrad Hinsen research at khinsen.fastmail.net
Fri Sep 21 07:48:03 UTC 2012


Brian Jimenez writes:

 > I'd like to know from which version of Amber are the charges found in 
 > the Database archives, i.e, Database/Groups/ile_sidechain

The charges for Amber 94 have been the same since the first MMTK
releases.  They were taken from whatever Amber version was current
around 1997. Amber 99 uses the same charges. MMTK 2.7.7 also proposes
the Amber 2012 force field, for which all parameters, including
charges, were taken from release 12 of the AmberTools package.

I have always worked under the assumption that once a given Amber
forcefield version is published, its parameters don't change. I hope
this is true.

Konrad.
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Konrad Hinsen
Centre de Biophysique Moléculaire, CNRS Orléans
Synchrotron Soleil - Division Expériences
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Tel. +33-1 69 35 97 15
E-Mail: research AT khinsen DOT fastmail DOT net
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