[gmx-users] Re: How to generate GRO and TOP file for

Mark Abraham 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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