[gmx-users] Parmbsc1 force-field

Dan Gil dan.gil9973 at gmail.com
Fri Mar 2 01:00:38 CET 2018


I am using the parmbsc1 force-field (http://www.gromacs.org/@api/
deki/files/260/=amber99bsc1.ff.tgz) in GROMACS. I am looking for the
original paper where the Na+ and Cl- ion 12-6 Lennard-Jones are coming
from, but I am having trouble finding them.

The Amber17 manual suggests that this paper (
https://pubs.acs.org/doi/pdf/10.1021/ct500918t) is the source for
monovalent ions. But, the values from the GROMACS parmbsc1 force-field
(ffnonbonded.itp) does not match the values from the paper, I think.

Could you point me to the right direction? Citing the original paper is
something important to me, but I have apparently hit a dead end.

Best Regards,

Dan Gil
PhD Student
Department of Chemical and Biomolecular Engineering
Case Western Reserve University

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