[gmx-users] Re: converting proper dihedrals into ryckaert-bellemans
alanwilter at gmail.com
Tue Oct 20 17:16:25 CEST 2009
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
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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