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"
<[EMAIL PROTECTED]> 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
[EMAIL PROTECTED]
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