The AMBER11 manual states quite clearly that the CHARMM force field is
supported in AMBER. However, are there readily available leaprc, frcmod,
etc. files available for this purpose?
My actual problem is that I would like to compare the differing "solvation"
properties of the Lennard-Jones sets when the solute (small RNA-like
molecules) is treated purely by a quantum mechanical method. Thus I have no
real need or desire for bonded terms or even point charges. Am I best off
just making my own files for the limited number of atom types that I need?
Unfortunately, anyone who has looked at the mess that is CHARMM27 would
realize that this requires at least twice as many types as FF99/FF10 and I
am therefore not particularly excited about doing it.
Any suggestions (besides not using CHARMM) would be appreciated.
Thanks,
Brian
--
================================ Current Address =======================
Brian Radak : BioMaPS
Institute for Quantitative Biology
PhD candidate - York Research Group : Rutgers, The State
University of New Jersey
University of Minnesota - Twin Cities : Wright-Rieman Hall 101
Graduate Program in Chemical Physics : 610 Taylor Road,
Department of Chemistry : Piscataway, NJ
08854-8066
radak004.umn.edu :
radakb.biomaps.rutgers.edu
====================================================================
Sorry for the multiple e-mail addresses, just use the institute appropriate
address.
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Received on Wed Jul 20 2011 - 07:30:02 PDT
