Re: Converting Gromacs OPLS parameters to Charmm format

From: Joshua D. Moore (jdmoore_at_unity.ncsu.edu)
Date: Tue May 17 2005 - 17:35:18 CDT

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Hi,

I am also interested in using the OPLS force field in NAMD. Is it
possible to do this?

Thanks.

Joshua Moore

>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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