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
--
========================================
Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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