[gmx-users] merge .gro, .top files
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.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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