On Thu, Jul 12, 2012 at 2:44 PM, Scott Pendley <scott.pendley.gmail.com>wrote:
> Good day all,
>
> I am beginning to experiment a little with a lipid parameter set from
> Jambeck and Lyubartsev, "Derivation and Systematic Validation of a
> Refined All-Atom Force Field for Phosphatidylcholine Lipids", J Phys
> Chem B 2012, 116, 3164-3179. The parameter set was written to be
> compatible with the Gromacs version of AMBER FF03. Looking through
> the files the angle parameters include values for the Urey Bradley
> terms. I know that CHAMBER can write these terms to the parameter
> file but I was wondering if it is possible to write an frcmod file to
> FF03 which would write them as well?
>
LEaP does not know about Urey-bradley terms, and so what you request is not
currently possible.
Furthermore, urey-bradley terms are only read in if it recognizes that
CHARMM is active... Implementing this will take work (including altering
sander/pmemd to do it and figuring out how to add that section to the
prmtop).
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Thu Jul 12 2012 - 12:30:03 PDT
