VMD-L Mailing List

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Wed Jul 17 2013 - 10:14:04 CDT

Hello:
I wonder whether CGenFF can be of any help to set up parameters for a
new ligand of a protein with FFTK for NAMD.

As there are atom types not comprised directly in CHARMM FF v 27, I
used CGenFF before going to MOLEFACTURE, however getting atom types
for CHARMM ff version 36.

I know there is a flag for NAMD to use CHARMM mode dealing with L-J,
however, has v27 been combined with v36? Can them be used for the same
run?

thanks
francesco pietra