[gmx-users] Re: How to generate GRO and TOP file for
Mark.Abraham at anu.edu.au
Sat Nov 11 22:49:16 CET 2006
Mohan Boggara wrote:
> However, to extend the gro file, we need to use the angle information
> and may be write a script.
Molecule builders in various chemistry packages may be of help here. You
may need to use a text editor to change atom and residue names in the
resulting structure files (presumably PDB) but it might be better than
writing your own script.
> I don't know if this a good idea??
A good idea is not to quote an entire daily digest when you intend only
to refer to a small part of it. That digest gets sent to hundreds of
people through dozens of computers each... Well done for changing the
subject line to something relevant, though :-)
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