Hi,
Does anyone know where I can obtain a compilation of
OPLS-AA force field parameters?
The OPLS-AA force field has been
developed over many years by the Jorgensen Group at Yale. ÂThe parameters
have been developed and disseminated in many publications over the years.
ÂI am wondering if there is a compiled list of all the OPLS-AA parameters.
ÂI thought that perhaps the Jorgensen Group website (
http://zarbi.chem.yale.edu/index.html">
http://zarbi.chem.yale.edu/index.html ) might have such
a compilation, but I can't seem to find one there.
I'm a user of the GROMACS MD package (
http://www.gromacs.org/ ).
ÂGROMACS contains library force field files ( usually located in
/usr/local/gromacs/share/gromacs/top ), including ones for OPLS-AA. ÂBut
I'm not sure if these are "official" compilations. ÂThere are
a lot of comments sprinkled throughout these files, including several that seem
to indicate a variety of revisions.
Another possible list of parameters is found at the TINKER
website:
http://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm
The heading of that file includes this comment:
"The parameters
supplied with TINKER are from "OPLS All-Atom Parameters for Organic
Molecules, Ions, Peptides & Nucleic Acids, July 2008" as provided by W.
L. Jorgensen, Yale University during June 2009. These parameters are taken from
those distributed with BOSS Version 4.8."
So, that list appears to be fairly recent (July 2008 and June 2009). ÂI
don't know if there have been many changes/additions to OPLS-AA in the last
few years; browsing through the literature, it seems perhaps not. ÂBut,
nevertheless, does anyone know where I can obtain a fairly recent and official
compilation of the OPLS-AA force field parameters? Â
Thank you so very much for your time!
Andrew DeYoung
Carnegie
Mellon University