From: Bassam Haddad (
Date: Fri Dec 03 2021 - 02:35:30 CST

Hi all,

As stated in the subject line, VMD (1.4) is crashing due to a segmentation
fault when I am "guessing" the charge groups, following the
water-interaction calculation in ORCA. I generated diclofenac using
CHARMM-GUI, and built a parameter file using FFtK. Due to the
di-chloronated aromatic ring I have LP particles, which I believe should
still work with FFtK... though this isn't a problem I had when trying to
parameterize other small molecules, so I thought perhaps this is the source
of the problem. I am curious if anyone has an idea as to why this is
happening, or if there is something I need to do differently when working
with LP particles in halogenated species.

Thank you for your time, and help!

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