[gmx-developers] force field reorganization done

Berk Hess hess at cbr.su.se
Wed Jan 27 14:03:27 CET 2010


Hi,

I have committed the force field reorganization code and all the force
field files to git master.

If anyone wants to test, please go ahead and give feedback.
This is a critical part of GROMACS and should be well tested.

The only thing missing, I think, is updating the Makefile.am in
share.top and adding ones
in the .ff subdirs.
Also the manual still needs to be updated.

Now we can add the AMBER and CHARMM force fields with proper building block
naming support and support for renaming terminal building blocks.

I am still thinking if it would be useful to be able to keep the
"proper" residue names
and not replace them by the building block names. This might not be very
useful,
because you can no longer easily see the protonation state or special
bonds of residues.

Berk




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