[gmx-developers] ensemble code and restraints

Robert Fenwick robert.fenwick at irbbarcelona.org
Sun Dec 7 11:15:21 CET 2008


I have two questions.

Firstly are the AMBER (99SB) and CHARMM (CMAP) force fields full
integrated in GROMACS 4.0?

Secondly, I have just joined a group that developed some ensemble
restraints in the form of distance restraints, rmsd restraints, order
parameter restraints etc. I would like to write these into GROMACS and
eventually have them avaible for other to use. Which parts of the code
would I have look at the achieve this? I understand that there are
already some angular restraints etc, though I can not find these in
the code. Also I would like to restrain distances between different
pairs of structures and at the same time order parameters over a group
of 8 or 16 structures. If you can provide any hits as to how to go
about this it would be greatly appreciated.

Thank you,


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