[gmx-users] CHARMM and DNA
Mu Yuguang (Dr)
YGMu at ntu.edu.sg
Thu Dec 4 10:37:01 CET 2003
I have some ideas about it
>None that I know of. There are four issues:
>1) are we allowed to re-distribute the Charmm forcefield with Gromacs?
The charm force field has already published, it has no reason can not
used in Gromacs. Of course better have some real claim.
>2) are the functional forms of Charm ff available in Gromacs?
No problem at all.
Only the Urey-Brandt terms will need some work, but one can use distance
restrain function to describe it correctly.
>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?
Need some experience
>4) it has to be rigorously tested before you may call it something like
'Charmm in Gromacs'...
I am nearly finishing such issures, and now in a test stage.
After that, I will definitely make it as a contribution to the GROMACS
website ( together with AMBER ) I hope .
>It seems likely that many more people would be interested in this!
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