[gmx-users] non-neutral system
Smith, Micholas D.
smithmd at ornl.gov
Mon Nov 6 11:58:39 CET 2017
A requirement of PME is that the net charge is zero. Adding counter-ions would be considered standard-fare. Check out the paper: https://www.unc.edu/~perera/PAPERS/JChemPhys_1995_103_8577.pdf for details (A smooth particle mesh Ewald method).
Best of luck
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 Faezeh Pousaneh <fpoosaneh at gmail.com>
Sent: Monday, November 06, 2017 5:50 AM
To: gromacs.org_gmx-users at maillist.sys.kth.se
Subject: [gmx-users] non-neutral system
I have a system containing similar charged atoms. So the total charge is
Simulation results with cut-off coulomb seems reasonable, but using PME
they are wrong (total columb potential is negative value which must be
positive). Any idea why?
If I use counter-ions to neutralize the system, I am afraid the properties
I am looking for (viscosity) will be influenced.
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