You can use compel and build a double bilayer system to separate ions. However, if you separate positive and negative ions, you will have very high membrane potential, event two ions difference can raise potential about 200 mV. In your case, I suppose 500 mV is not enough to separate all ions in a PBC box.
https://www.mpibpc.mpg.de/grubmueller/compel Harutyun Sahakyan Senior Assistant at Laboratory of Computational Modeling of Biological Processes, Institute of Molecular Biology, NAS, Armenia, Yerevan Tel: +374 93 323990 h_sahak...@mb.sci.am sahakya...@gmail.com February 13, 2020 2:07 AM, "Live King" <vikasdubey1...@gmail.com> wrote: > Dear all, > > I am running a simple test case with a lipid bilayer (DMPC), water, and > ions (150mM KCL) under the influence of a constant electric field ( 300mV, > 500mV, and 700mV). *I expected positive and negative ions to separate in > the presence of an external electric field*. However, I am not observing > such behavior despite running the all-atom simulation for 400ns in any > case. I am using gromacs 2018.2, my mdp file is standard charmm-gui > production with electric field option. > > for example 500mV electric field in Z-direction : > electric-field-z = 0.060 0 0 0 ; *500**mv = 8.25nm* 0.060 = > 500 mV * > > Are there any settings to run the electric field simulation that I miss? > Any help will be greatly appreciated. > > Thank you, > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a > mail to > gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
