[gmx-users] Problem about Cgenff lone pairs

Shujie Fan gn8008 at hotmail.com
Thu Feb 7 22:35:47 CET 2019

Dear all,

I would like to run simulation for some small molecules containing
Chlorine with CHARMM36 forcefield. I was using cgenff to generate
the gromacs topologies. It seems cgenff_charmm2gmx.py  script
currently cannot convert topologies containing lone pairs.

Does anyone know other way to generate gromacs topologies from str file from cgenff?

Shujie Fan

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