[gmx-users] CHARMM36 for GMX

Alex nedomacho at gmail.com
Wed Aug 2 20:18:29 CEST 2017

Hi all,

I am not entirely sure it's a question for the Gromacs community, as this
is regarding CHARMM36, but it appears that the original forcefield is fine,
while I am confused by its Gromacs version.

Namely this: the MacKerell website distributes a Gromacs version of
CHARMM36 where ffnonbonded.itp has pretty much all default charges set to
zero. Is this called for??

I apologize in advance if this is a dumb or misdirected question, as I've
never worked with CHARMM before.

Thank you,


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