Hi there,
As the developer of ACPYPE (a tool for adapting antechamber topologies
generated to other MD engines) I usually see people asking me about mixing
GAFF with CHARMM.
I myself do some sort of mixing buy using GAFF with CNS (Engh & Huber
parameters) but I believe I know what I am doing. However, I never used
Charmm so...
Well, what I am looking is for advices and maybe references concerning this
topic. How tabu is this and what would be the implications and potential
problems. For example, AFAIK oplsaa and amber/gaff have a lot in common (ok
parameters -- bonded and nonbonded -- may differ, but sometimes just
slightly, however topology -- in the sense how atoms are connected -- is
very similar if not the same!).
Many thanks in advance,
Alan
--
Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
Department of Biochemistry, University of Cambridge.
80 Tennis Court Road, Cambridge CB2 1GA, UK.
>>http://www.bio.cam.ac.uk/~awd28<<
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Received on Wed Sep 08 2010 - 11:00:03 PDT
