[gmx-users] Is cholesterol model available in Charmm36 ff?

[davhak]

Thanks very much again for the updated charmm36 ff for Gromacs
(http://mackerell.umaryland.edu/CHARMM_ff_params.html).

Comparison of CHL1 residue records reveals only atom ordering difference for
the atoms from 2 to 4 inclusive. In your version these atoms are ordered as
follows:



Probably this order is somewhat outdated since in the December release of
the charmm36 the order has been changed to make the hydrogen atoms follow
the heavy atoms i.e.:



This kind of atom ordering difference is probably not a problem for Gromacs,
but probably to be compatible with charmm36 one may consider reordering of
these atoms?

Thanks a lot in advance for any comment.



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