VMD-L Mailing List

From: Bassam Haddad (bhaddad_at_pdx.edu)
Date: Mon Sep 13 2021 - 04:41:40 CDT

Hello All,

I am currently trying to parameterize a small molecule using fftk on
vmd_1.4a51, with ORCA, and I ran into an error preceding charge
optimization:

`ERROR) No molecules loaded.mol addfile operates on one molecule only`

Though the .psf and .pdb are loaded. All ORCA inputs were generated in
ffTK, and orca ran without error. I have seen this error pop-up on the mailing
list before
<https://tcbg.illinois.edu/Research/vmd/mailing_list/vmd-l/32301.html>however
it appears to be an unrelated issue, as I am not using Gaussian, and don't
appear to have errors from ORCA. I would appreciate any assistance you can
provide in overcoming this error.

I have attached the error logs.

Thank you for your time!

________________________
*Bassam Haddad, Ph.D.*
Post-Doctoral Researcher
Forschungszentrum Juelich