[gmx-users] forcefield parameter for bromide ion

Smith, Micholas D. smithmd at ornl.gov
Fri Oct 9 14:04:41 CEST 2015

If you are not restricted to the Amber or charmm force-fields for your protein, I believe OPLS-AA has Br- anions. Note that ions in traditional (non-polarizable) force fields are far from perfect so be careful when simulating with them if you concentration is above a few hundred millimolar.


Micholas Dean Smith, PhD.
Post-doctoral Research Associate
University of Tennessee/Oak Ridge National Laboratory
Center for Molecular Biophysics

From: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> on behalf of jagannath mondal <jm3745 at columbia.edu>
Sent: Friday, October 09, 2015 3:49 AM
To: gmx-users at gromacs.org
Subject: [gmx-users] forcefield parameter for bromide ion

  I need to do a simulation of protein in presence of LiBr salt solution.
However, I am not finding any force field parameters for bromide ion either
in charmm forcefields or amber forcefields. Can someone suggest a decent
source for bromide ion forcefield parameters that one could employ in
simulation involving protein.
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