[gmx-users] Graphene Sheet in GROMOS 54A7

[Mohamed Abdelaal]

many thanks for your reply :)

I have the graphene sheet topology file .itp not .top.
I am trying to evaporate some molecules on the graphene sheet.
Unfortunately, I didn't find information in the manual about how to do such
an evaporation on the graphene sheet. what I have now is the graphene sheet
topology .itp and the topology file .itp for the molecule that I want to
evaporate on the graphene sheet. I can't find a lot of information about
evaporation of molecules using GROMACS.
I would be really grateful If somebody can guide me, where to search or to
get the below information:
1. how to put the graphene sheet inside the box if i only have its topology
file .itp.
2. how to perform the evaporation process itself, knowing that I have the
.pdb and the .itp file for the molecule that I want to evaporate.

Thanks,
Mohamed

On Fri, Feb 7, 2020 at 1:23 AM Bratin Kumar Das <177cy500.bratin at nitk.edu.in>
wrote:

> Hi,
>     What .itp file you have ..
>
> On Tue 4 Feb, 2020, 4:44 PM Mohamed Abdelaal, <m.b.abdelaal at gmail.com>
> wrote:
>
> > Hello everybody :)
> >
> > I want to know how to simulate a graphene sheet in GROMOS 54A7 and get
> the
> > .top file knowing that I have the .itp file.
> >
> > Thanks
> > Mohamed
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