[gmx-users] CHARMM and DNA
feenstra at chem.vu.nl
Thu Dec 4 09:14:04 CET 2003
Azazel S'irim wrote:
> Has anyone done any work with incorporating CHARMM
> forcefield into GROMACS? Any quick
> tricks/suggestions/magical powers/help would be
> greatly appreciated. Thanks.
None that I know of. There are four issues:
1) are we allowed to re-distribute the Charmm forcefield with Gromacs?
2) are the functional forms of Charm ff available in Gromacs?
3) are the Charm ff files easily readable (e.g. by a conversion script)
and do you have a (good) description of the file formats?
4) it has to be rigorously tested before you may call it something like
'Charmm in Gromacs'...
It seems likely that many more people would be interested in this!
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|( | )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610 |
| | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/ |
| | "If You See Me Getting High, Knock Me Down" |
| | (Red Hot Chili Peppers) |
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