[gmx-users] pdb2gmx error, How to generate the gro and top file for a small molecular?

[TJ Piggot]

By hand for the topology, check chapter five of the manual.

For the gro file use editconf to convert the pdb

Hope that helps

Tom

--On Tuesday, June 13, 2006 17:40:41 +0800 "SUN, Jian" 
<sunjian.nku at gmail.com> wrote:

>
> Dear all,
>
> I am doing the simulation of a protein with a small molecular in its
> active site.
> But unfortunately, pdb2gmx cannot generate the gro and top file for the
> small molecualr?
> I am using the oplsaa force field, who can tell me how to generate the
> gro and top files?
>
> Thanks a lot
> Jian



----------------------
TJ Piggot
t.piggot at bristol.ac.uk