VMD-L Mailing List

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Tue Apr 14 2020 - 12:57:04 CDT

Hello
Parameterizing a small organic molecule bearing a iodine atom with
CHARMM General Force Field (CGenFF) program version 2.2.0, the line

ATOM LP1 LPH 0.050 ! on I

was written in the topology, at the end of the list of atoms.
Autopsf with VMD 1.9.4a38 for that molecule as a ligand of nucleosides,
crashed with error "unknown atom type LPH"

Commenting out that line, psf/pdb were generated.

Is that what is now expected?

thanks for advice

francesco pietra