[gmx-users] NaCl force field with GROMOS 54A7

Jason Grosch jgrosch at umail.iu.edu
Sun Oct 19 17:12:48 CEST 2014


I recently relieved a review which said that the NaCl force field of Reif
and Hünenberger, included with the GROMOS 54A7 force field, has ions that
are too sticky and therefore should never be used in conjunction with
GROMOS 54A7. Could someone comment on the validity of this statement? I
have not found much literature on the subject and would be grateful if you
could point me in the correct direction.

Also, are there any double counting issues centering a protein in a box 1
nm from the box edge with a 1.4 Angstrom short-range cutoff? This would but
the protein 2 nm from the nearest protein image and outside of direct
interactions with each other. The box size in my simulations range from 15
nm to 30 nm.

Thank you for your time,
Jason Grosch

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