[gmx-users] Help with RB dihedrals implementation

[Jones de Andrade]

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?

Thanks a lot again! ;)

Jones

On 7/26/07, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
>
> Jones de Andrade wrote:
> > Hi all.
> >
> > I'm trying to implement a samll RB-potential for some molecules I'm
> > working with. I choosen to go following the files from opls-aa force
> > field included with gromacs. Unfortunatelly, I get this error:
> >
> > "No default Proper Dih. types, using zeroes"
> >
> > Which is quite strange, as the error latelly refers to the following
> lines:
> >
> >  CT  CT  CT  F  3      0.65084     1.95253     0.00000    -2.60338
> > 0.00000     0.00000
> >  F   CT  CT  F  3      5.02080     5.02080     0.00000     0.00000
> > 0.00000     0.00000
> >
> > And, for a final point that makes my doubt, I don't see any difference
> > between this lines and this ones from ffoplsaabon.itp from gromacs 3.3.1
> > itself:
> >
> >   CA     CT     CT     NC      3      5.77183  -2.67148   0.95814
> > -4.05848   0.00000   0.00000 ;
> >   CA     CT     CT     NT      3      3.33465  -1.55226   2.82001
> > -4.60240    0.00000   0.00000
> >
> > Could anyone give me some help on this issue, please?
>
> I guess that you've mangled some format, either in your modifications to
> the .itp file or your .top file. Read the relevant parts of Chapter 5
> closely and compare with what you've done. We can't tell what the
> problem is from the information you've provided so far.
>
> Mark
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