[gmx-users] download GROMOS54a6oxy
patrick.fuchs at univ-paris-diderot.fr
Tue Dec 11 14:49:57 CET 2018
all parameters from GROMOS 53A6_OXY along with other improvements have
been merged into a new parameter set called 2016H66 (see
Philippe Hünenberger put some files for GROMACS on his website:
For the time being, the parameters within these files are only available
for 62 organic molecules. Some tests are currently being conducted for
proteins, but the parameters are not ready yet.
Note also, that if you want to use the reaction field (as used in the
paper cited above), you'll have to use GROMACS 4.0.7 (or lower). If you
want to use GROMACS 4.6.6 (or higher), you'll have to use nstlist = 2
(not more than 2!), see https://redmine.gromacs.org/issues/1400. We are
actually testing some new PME parameters with this set, and we should be
able to come with new recommandations pretty soon.
Le 08/12/2018 à 11:55, Dr Tushar Ranjan Moharana a écrit :
> Hi all,
> I wish to use GROMOS54a6oxy forcefield parameterized by Horta et. al.
> However, I am unable to find any link to download the same. It will be a
> great help if any one send me the link or the forcefield.
> Thanks a lot.
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