VMD-L Mailing List

From: Chitrak Gupta (chgupta_at_mix.wvu.edu)
Date: Wed Mar 08 2017 - 13:45:28 CST

Hi VMD users,

I usually use psfgen to generate PSF file from my PDB file (protein-only
system). I recently tried using the C36 force fields that was updated in
July 2016. When I read in the topology file ("topology
top_all36_prot.rtf"), I get the following output

psfgen) reading topology file top_all36_prot.rtf

psfgen) >>>>>>>>CHARMM36 All-Hydrogen Topology File for Proteins <<<<<<
psfgen) >>>>> Includes phi, psi cross term map (CMAP) correction <<<<<<<
psfgen) >>>>>>>>>>>>>>>>>>>>>>>>>> May 2011 <<<<<<<<<<<<<<<<<<<<<<<<<<<<
psfgen) All comments to the CHARMM web site: www.charmm.org
psfgen) parameter set discussion forum
psfgen)
psfgen) Created by CHARMM version 36 1
psfgen) ERROR! Failed to parse autogenerate statement.
psfgen) cross-term entries present in topology definitions

The "ERROR!" statement confuses me. It isn't highlighted in red like errors
normally are in VMD, and the I can continue to read in my PDB file etc.
Just wanted to know if this is a serious issue.

Thanks and regards,
Chitrak.