[gmx-users] Fw: Geometry Optimization for Metal organic Frame works
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 ?
Research Assistant Professor
Dept of Chemical and Biomedical Engineering
West Virginia University
PO Box 6102
Morgantown, WV 26506-6102
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