[gmx-users] Re: converting proper dihedrals into ryckaert-bellemans

Alan alanwilter at gmail.com
Tue Oct 20 17:16:25 CEST 2009

Dear Carla,

Let me suggest you the wikis at acpypi.googlecode.com.

And then let me ask why amber94 and not amber99sb? And why not trying
acpypi in the link above as I guess it can do pretty much what you
want with much less pain?


On Tue, Oct 20, 2009 at 15:55,  <gmx-users-request at gromacs.org> wrote:
> Hi everyone,
> I'm using the amber94 force field in gromacs. I need to add topology of a
> new molecule for my MD simulation.
> I saw this line "propers treated as RBs in GROMACS to use combine multiple
> AMBER torsions per quartet" in my ffamber94bon.itp file.
> So it seems that I have to convert my proper dihedrals parameters into RB
> parameters, in order to run my simulation.
> Does anyone have an idea of how can I do this, to have the right parameters
> for my molecule?
> Thanks a lot
> Carla

Alan Wilter Sousa da Silva, D.Sc.
PDBe group, PiMS project http://www.pims-lims.org/
EMBL - EBI, Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD, UK
+44 (0)1223 492 583 (office)

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