[gmx-users] Colchicine topology
nedomacho at gmail.com
Mon May 28 09:34:46 CEST 2018
> That's not my intention - someone seeking a topology would do well to a)
> know the past research to inform their decisions, including whether to
> repeat deliberately, and b) also ask them to share input files.
I was obviously joking, not to derail this thread. Besides, in
biomolecular fields, FF development in general and topology building in
particular, you guys have at least some unity in how to approach things.
In solid state (or solid-liquid systems), we have a pretty arbitrary
zoo. The cherry on top of this cake is recent OPLS-AA-based FF for two
widely studied nanomaterials with partial charges coming from DDAP,
which is entirely different from CHELPG used for OPLS originally. And
everything fits everything!
> A lot of past work is horrible, yes :-)
More information about the gromacs.org_gmx-users