On Wed, 16 Mar 2016 15:37:29 +0530
Jesmita Dhar <dhar.beauty.gmail.com> wrote:
> Dear all,
> I have a graphene oxide structure having repitition of a
> pattern. I am able to create resp charge from pyred server and
> topology file for a single unit. But we use this topology file for big
> repetitive structure in tleap, it will produce error. Then I create a
> pdb file for the large unit adding hydrogen atom, but this pdb file
> can not able to give mol2 file with resp charge using red server.
Well, that's a problem with the R.E.D. server then and you would have
to take this up with their user support.
> what would be the procedure to get the topology file for large
> graphene oxide sheet.
You probably have to break it down into the smallest repeating bit
possible. I wonder though if you will not end up having to
parameterise several units and combine from those. Do you actually have
a single repeating pattern?
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Received on Wed Mar 16 2016 - 03:30:06 PDT
