[Jmol-users] Fw: CaPTURE update

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 Dear Jmolers, I am forwarding this exciting development to the users' list because I know that some people besides Bob H. and Mark P. (who are taking the lead on indegrating the calculation into Jmol) are interested in cation-pi interactions. -Eric
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From: Dougherty, Dennis A. <da...@ca...>
Date: Tue, Jun 2, 2026 at 6:00 PM
Subject: CaPTURE update

Hi All:
I just had a conversation Justin Gallivan (cc’d here), whom you might recognize as the lead author on thePNAS CaPTURE paper. He’s the one who did all the coding, way back when.
It turns out Justin has also been thinking about reviving CaPTURE. He has the source code and has it running on Apple Silicon. He has also done some initial investigation into using an AI tool to move the code to a more modern language. An issue for us would be where to host the program and how to maintain it if we get it going.
I would like to propose that we have a zoom to talk about ways we could perhaps work together to get CaPTURE running again. If that sounds good, please send me emails of everyone we should include along with Justin and I, and I’ll put together a zoom invitation.
All the best,Dennis
Dennis A. Dougherty
George Grant Hoag Professor of Chemistry
Division of Chemistry and Chemical Engineering
California Institute of Technology
1200 E. California Blvd., MC 164-30
Pasadena, CA  91125

Phone: 626-395-6089
Fax:  626-564-9297