[gmx-users] gromacs 5 pdb2gmx does not faithfully reproduce the AMBER99sb-ILDN force field

[Marcelo Depólo]

Em 22/07/2015 14:51, "Christopher Neale" <chris.neale at alum.utoronto.ca>
escreveu:
>
> Dear Users:
>
> I believe that gromacs 5 pdb2gmx does not faithfully reproduce the
AMBER99sb-ILDN force field.

It is not exclusive behavior for any particular FF. I've got same error for
Gromos54a7. If one uses multiple terms to describe a dihedral in any force
field in Gromacs 5.X series, it is strongly recommended to check the
topology twice.

I wanted to make a notice here so that people who are using that
combination can compare the topologies they get out of gromacs 5 pdb2gmx to
gromacs 4 pdb2gmx.
>
> Details are here: http://redmine.gromacs.org/issues/1778
>
> Thank you,
> Chris.
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