How to create topology file for cyanocobalamin to be used in GROMACS with CHARMM forcefield?

12 December 2020 1 2K Report

I want to create a topology file for cyanocobalamin to be compatible with CHARMM forcefield to use in GROMACS. But the Cobalt atom is creating the problem while using cgenff. Any suggestions to solve this issue will be very much helpful.

Janmejaya Rout

Thank you all for your valuable suggestions.

Dear Azadeh

Swissparam is also not working for this molecule.

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