Converting Gromacs OPLS parameters to Charmm format

From: David Chalmers (david.chalmers_at_vcp.monash.edu.au)
Date: Mon Mar 01 2004 - 17:41:57 CST

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Hi All,

Can anybody direct me towards the rules for converting Gromacs format OPLS
parameters to Charmm format. I have some Charmm format OPLS parameters -
but these are for proteins only. We have other parameters that we would
like to convert.

We have established that the NAMD default LJ combination rule uses the
arithmetic mean rather than the geometric mean and NAMD (Thanks Leandro
Martinez) and that this needs to be changed for OPLS.

Cheers

David

_____________________________________________________________________________

David Chalmers Lab: 9903 9110
Victorian College of Pharmacy Fax: 9903 9582
381 Royal Pde, Parkville, Vic 3053
Australia David.Chalmers_at_vcp.monash.edu.au
_____________________________________________________________________________

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