VMD-L Mailing List

From: Pang, Yui Tik (andrewpang_at_gatech.edu)
Date: Fri Dec 03 2021 - 09:05:49 CST

Hi Bassam,
Do you mind sharing your files with me off-list so I can better assess the source of the error?

Thanks!
Andrew (Yui Tik Pang)

From: owner-vmd-l_at_ks.uiuc.edu <owner-vmd-l_at_ks.uiuc.edu> on behalf of Bassam Haddad <bhaddad_at_pdx.edu>
Sent: Friday, December 3, 2021 3:35:30 AM
To: VMD Mailing List <vmd-l_at_ks.uiuc.edu>
Subject: vmd-l: FFTK segmentation fault when guessing charge groups

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!

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


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