[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!

Hope so



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