VMD-L Mailing List

From: FX (fxcoudert_at_gmail.com)
Date: Sat Apr 04 2020 - 11:10:20 CDT

Hi everyone,

Attached is an updated version of the CIF molfile plugin, which is improved in several ways:

- it can read multiple groups (frames) from the same CIF file, if they have the same number of atoms
- it ignores leading groups with zero atoms (usually used for comments, for example in files from the ICSD database)
- it can now write coordinates in CIF format

I’d love to get feedback from users about it, but I don’t really know how. If you use my 64-bit macOS build, you can find the compiled plugin here (https://www.dropbox.com/s/0bq444sympgqm42/cifplugin.so.gz?dl=0), download it, and install it inside the app (put it inside the VMD app bundle, so its path is "VMD 1.9.4a38.app/Contents/vmd/plugins/MACOSXX86_64/molfile/cifplugin.so”)

Maybe once it gets into the official “alpha” builds from VMD, we can get more testing exposure. Not sure what the timeline is for a future build, or for a 1.9.4 release.

Best regards,
FX 

-- 
Dr. François-Xavier Coudert
Senior Researcher / Directeur de Recherche CNRS
at the Institut de Recherche de Chimie Paris
Professeur attaché ENS / PSL University
Webpage: https://www.coudert.name/