[gmx-users] [pairs] directive issue

[Raj D]

Thank you Tsjerk ... I will try your suggestion .
Regards,
Raja
On May 9, 2015 12:58 PM, "Tsjerk Wassenaar" <tsjerkw at gmail.com> wrote:

> Hi Raja,
>
> [ pairs ] is a molecule level directive and so has to fall under a [
> moleculetype ] directive. If you want to add pair types based on atom
> types, similar to [ bondtypes ], you'll have to use... [ pairtypes ]
>
> Try to get hold of the force field lay out if you're tampering with
> parameters. Check the manual.
>
> Cheers,
>
> Tsjerk
> On May 9, 2015 07:21, "Raj D" <gromacs.for.f at gmail.com> wrote:
>
> > Dear Users,
> > I am introducing a new ff for a small molecule in the Amber forcefield ,
> I
> > have itp file for the new molecule ( by antechamber ) and uses RB
> potential
> > for proper dihedrals and so tried to copy and paste [ pairs ] directive
> > from itp file to ffbonded.itp but grompp run reports invalid directive
> > usage error and the location of the directive is after [ bondtypes]
> > directive ....I don't know what is the cause of source of error and I
> also
> > tried to move the [ pairs] directive to various locations in the file but
> > the problem still persists. Please help me.
> > Regards,
> > Raja
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