[gmx-developers] ensemble code and restraints

Daniel Larsson larsson at xray.bmc.uu.se
Mon Dec 8 09:27:06 CET 2008

On Dec 7, 2008, at 11:15 , Robert Fenwick wrote:

> Hi,
> I have two questions.
> Firstly are the AMBER (99SB) and CHARMM (CMAP) force fields full
> integrated in GROMACS 4.0?

If you are interested to use the Amber force field with Gromacs, this  
page is a most valuable resource:


It is a port of the force field which originally was made for the  
Folding at Home-project.

When it comes to the Charmm force field, I'm not aware of any good port.

> 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,
> Bryn
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