[gmx-users] mdp file for system without charges
mstukan at slb.com
Wed Apr 8 16:36:38 CEST 2015
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)
Thank you very much in advance.
Mikhail Stukan, Ph.D.
Senior Research Scientist
Schlumberger Moscow Research
13, Pudovkina st.
Tel: +7 495 9358200 ext 24017
Fax: +7 495 9358780
mstukan at slb.com<mailto:mstukan at slb.com>
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