[gmx-users] Help with RB dihedrals implementation

Jones de Andrade johannesrs at gmail.com
Fri Jul 27 18:11:36 CEST 2007

Hi all.

Well, I just tried something different, and it "worked".

Found on the net that the 3.3.1 version of gromacs allows me to use sum of
different periodic potential for the same dihedral, making it unecessary to
use RBs. So, if I write the dihedrals in the form:

   F     CT    CT    F     1          0.00             0.0000
   F     CT    CT    F     1        180.00             5.20800
   X     CT    CT    X     1          0.00             0.6530

The first two potential will sum up together to describe the dihedral of
F-CT-CT-F, while all other dihecrals centered in a bond CT-CT will be
defined by the potential described in the fourth line, correct?

If anyone could confirm or deny it for me that would be really helpfull.

Thanks a lot in advance for everything.


On 7/27/07, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
> Jones de Andrade wrote:
> > Hi Mark.
> >
> > Thanks a lot.
> >
> > I'm already trying to find some clue in the manual. Anyway, what sort of
> > extra information could be usefull?
> Not off the top of my head. Please post your .top file, and the section
> of the .itp file you've modified, including its "[ header ]".
> Mark
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