[gmx-users] gromacs 5 pdb2gmx does not faithfully reproduce the AMBER99sb-ILDN force field
marcelodepolo at gmail.com
Wed Jul 22 20:33:22 CEST 2015
Em 22/07/2015 14:51, "Christopher Neale" <chris.neale at alum.utoronto.ca>
> 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
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,
> Gromacs Users mailing list
> * Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting!
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or
send a mail to gmx-users-request at gromacs.org.
More information about the gromacs.org_gmx-users