[gmx-users] changes to OPLS-AA FF in 3.2 ?
mbx0009 at yahoo.com
Fri Feb 6 14:13:00 CET 2004
> >[...] I understand that ffoplsaa.rtp changed from 3.1.4 to 3.2.
> >Are these changes substantial ? I found that I can use the
> >ffoplsaa.rtp file that comes with gmx-3.1.4 together with
> >the 3.2 binaries. Will using this combination possibly cause
> >any problems ?
> I think the problem is not the .rtp file, but the ffoplsaabon.itp.
> Did you add any parameters in this file??? If yes, when you
> installed GMX 3.2 these modifications was lost and grompp can?t
> find these parameters.
Thanks for your answer ... but no, that doesn't seem to be
the problem ...
I did add some stuff to the ffoplsaabon.itp file as well
but also included that into the same file in the 3.2 distribution.
Previously most of the bonds, angles etc were assigned
automatically by grompp because they were already defined
in various AA-residues, some of these (possibly wild-card)
definitions seem to be missing in 3.2 ...
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