[gmx-users] can we differentiate it?

[Mark Abraham]

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 ;-)

Mark


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.
>
> Albert
>
>
> 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.
>>
>> Cheers,
>>
>> Tsjerk
>>
>
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