[gmx-users] Fw: Geometry Optimization for Metal organic Frame works

Nagasree Garapati nagasree.garapati at mail.wvu.edu
Wed Mar 7 14:25:24 CET 2018

Thank You Micholas

I have created the topology files using initial input file in OBGMX and it shows that there are 20 unique bond terms, out of which there are 3 bonds between the metal ion and the N2 in linker.

However, when I tried to create topolgies using the optimized final output (final.gro) file in OBGMX, nothing is created I have empty files for both .top and .itp files.

I believe there is something wrong with the topology files, but I am not able to figure out where is the mistake.

Any suggestions ?

Thank You

With Regards
Nagasree Garapati
Research Assistant Professor
Dept of Chemical and Biomedical Engineering
West Virginia University
PO Box 6102
Morgantown, WV 26506-6102
304 293-5028<tel:304%20293-5028>(O)
304 276-3674(M)

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