Hi,
i am also simulating MOFs with gromacs and can say that OBGMX is not the
best way to generate the topology file. It has many flaws but shows some
ideas. I am currently creating my own forcefield using the UFF4MOF by M.
Addicoat. You can have a look at it:
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
