Jesmita Dhar,
> 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.
> what would be the procedure to get the topology file for large
> graphene oxide sheet.
See
http://upjv.q4md-forcefieldtools.org/Tutorial/Tutorial-4.php
http://upjv.q4md-forcefieldtools.org/Tutorial/Tutorial-4.php#6
i.e.
tar -jxvf P$x.tar.bz2
cd P$x/Data-R.E.D.Server/Data-Default-Proj
xleap -f leaprc.q4mdfft
what is the error message generated by LEaP?
regards, Francois
F.-Y. Dupradeau
---
http://q4md-forcefieldtools.org/FyD/
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Received on Fri Mar 18 2016 - 03:30:04 PDT
