Erik Marklund wrote:
I think that it used to be part of earlier (3.?) versions of gmx. Those
files may be useful for your work.
Presumably, most of OPLS-UA still is. Per atomtypes.atp, the first 134 opls_*
types are for OPLS-UA. I don't know how other features may be impacted, but it
seems as if the basis for the force field still very much exists.
-Justin
Erik
Zoe Hall skrev 2011-05-02 11.29:
Dear users,
How would I go about adding a united-atom forcefield e.g. OPLS-UA, to
gromacs 4.5.3?
Thanks in advance,
Zoe
Zoe Hall
Department of Chemistry
Oxford University
[email protected]
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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