[gmx-users] can we differentiate it?
mark.j.abraham at gmail.com
Mon Jan 27 13:53:18 CET 2014
No, but genion asks you for a group of solvent molecules to use as the
candidates for replacement. You wish to differentiate two different
sub-groups, which you can do in advance in your genion -n file, e.g.
generated using a geometric criterion in g_select. This kind of Unix-style
re-use is why we have a million utilities in GROMACS ;-)
On Mon, Jan 27, 2014 at 9:00 AM, Albert <mailmd2011 at gmail.com> wrote:
> Hi Tsjerk:
> many thanks for your such helpful advices. If I Turn off PBC in
> Z-direction, I am just wondering, is it possible to add different salt in
> each leaflet? For instance: 0.15M NaCl in the up leaflet and 0.15M KCl in
> the low leaflet? When I use genion command in Gromacs, I don't find any
> options to do so.
> thank you very much.
> On 01/26/2014 10:44 AM, Tsjerk Wassenaar wrote:
>> Hi Albert,
>> Turn off PBC in the z-direction, or introduce a vacuum layer and set the
>> compressibility in the z-direction to zero.
> 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-request at gromacs.org.
More information about the gromacs.org_gmx-users