[gmx-users] question

[abhijit Kayal]

Hi,

You can use packmol to generate your initial configuration.


On Fri, May 15, 2015 at 7:56 PM, Alex <nedomacho at gmail.com> wrote:

> Hi,
>
> I am not sure anyone will be able to help, because this isn't really about
> Gromacs. Can you please clarify who "they" are and what exactly you mean by
> "perpendicular" when talking about surfactants? Also, what are those
> surfactants? Anyway, a reference to a representative paper and some
> instructions on where to quickly see what you're talking about would be
> nice. Once again, this isn't something Gromacs-specific.
>
> Alex
>  On May 15, 2015 9:17 AM, "Golnaz Roudsari" <golnaz.chem at gmail.com> wrote:
>
> > Dear gmx-user
> > I want to simulate graphene and surfactants in water. In most of the
> paper
> > they put surfactants perpendicular on the graphene sheet. I have problem
> in
> > initial configuration. I do not know how They put them perpendicular on
> the
> > graphene sheet. I can not put them random in my box because I do not
> have a
> > perfect system for more than 50 ns MD run.
> > Thank you in advance
> > Golnaz Vahabpour
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-- 
Abhijit kayal
Research Scholar
Theoretical Chemistry
IIT Kanpur