VMD-L Mailing List

From: Joel Subach (mjsubach_at_alumni.ncsu.edu)
Date: Sat Feb 03 2024 - 08:36:02 CST

Hello VMD Community:), towards the above topic:

I had entered all of the appropriate files within the ffTK Opt. Charge Tab,
however,
am generating the below error upon Run Optimization:

Failed to parse atom line in PSF file:

psfplugin) ' 1 X 1 14C N1 NG2R51
-0.04 14.007 0

'

couldn't read atom 0

ERROR) molecule_structure: Unable to read structure for molecule 0

ERROR) molecule_structure: severe error indicated by plugin aborting
loading of molecule 0

Attached is the matching INPUT PSF and PDB Files.

Thanks if you know:),

Joel 🚀


  • application/octet-stream attachment: 14C.0.psf
  • application/x-aportisdoc attachment: 14C.1.pdb