[gmx-users] CHARMM36 GROMACS implementation

[John Whittaker]

Hi all,

I am trying to reproduce the pure DPPC bilayer data found in J. Chem.
Theory Comput., 2016, 12 (1), pp 405–413 (10.1021/acs.jctc.5b00935) using
the recommended protocol given in the paper.

Recently, I realized I made a mistake and have been using the CHARMM36
forcefield provided by Tom Piggot here
(http://www.gromacs.org/Downloads_of_outdated_releases/User_contributions/Force_fields)
rather than the official CHARMM36 implementation found on the MacKerell
lab's site (http://mackerell.umaryland.edu/charmm_ff.shtml).

>From what I understand from its description in the force field
documentation and the accompanying paper, the version provided by Tom
Piggot should not affect my results because the lipid parameters from
CHARMM36 are unchanged (while the protein parameters are) and my system
consists only of water and DPPC.

Am I right to assume that my results should be (theoretically) reflective
of those that I would obtain from using the using the full CHARMM36 force
field?

Thank you for any advice.

John