[gmx-users] merge .gro, .top files

Justin Lemkul jalemkul at vt.edu
Tue Dec 25 14:25:30 CET 2012

On 12/25/12 1:33 AM, Kieu Thu Nguyen wrote:
> But i don't see file "gromacs_topology_merger.py" in the web Vedat gave me.
> Tsjerk, can you give me the script for updating the number of atoms ? I
> searched in google, but i have not found it yet. It's really my stupid
> question, but i don't know why.

I don't see why one needs to merge a topology - that's what the #include 
mechanism is for.  Each #include statement says "copy and paste the contents of 
the included file here."  If you're interested in seeing the full version of the 
topology, spelled out instead of a list of #include statements, that's what 
grompp -pp does.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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