[gmx-users] Problem about Cgenff lone pairs

[Shujie Fan]

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?

Thanks,
Shujie Fan