[gmx-users] mdp file for system without charges
ckutzne at gwdg.de
Wed Apr 8 16:47:55 CEST 2015
> On 08 Apr 2015, at 16:28, Mikhail Stukan <mstukan at slb.com> wrote:
> Dear gmx-users,
> Could you give me an advice.
> I have a system of uncharged LJ particles. How should the electrostatic part of the mdp file look like for the best performance. Is it possible to tell GROMACS that it should forget about electrostatics at all? Or it understands this by itself and thus the performance is independent on corresponding parameters set in mdp file?
> (I am planning to use GROMACS 5.0.4)
I think as long as you do not specify PME for the treatment of the
electrostatics potential and forces, there should be no superfluous
calculations, since Gromacs checks which interactions there are
for each particle pair. So using coulombtype = Cut-off should do the
> Thank you very much in advance.
> Mikhail Stukan, Ph.D.
> Senior Research Scientist
> Schlumberger Moscow Research
> 13, Pudovkina st.
> Moscow, 119285
> Tel: +7 495 9358200 ext 24017
> Fax: +7 495 9358780
> mstukan at slb.com<mailto:mstukan at slb.com>
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Dr. Carsten Kutzner
Max Planck Institute for Biophysical Chemistry
Theoretical and Computational Biophysics
Am Fassberg 11, 37077 Goettingen, Germany
Tel. +49-551-2012313, Fax: +49-551-2012302
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