MolSSI User Groups

The User Group events hosted by the Molecular Sciences Software Institute (MolSSI) intend to strengthen the communication between the developers and users of scientific software and recognize the opportunities to push the frontiers of the open-source software development across all domains of computational molecular sciences. In these events, experts from both academic and industrial user and developer communities share their insights, experience and feedback and discuss ways to elevate and broadcast the most important advancements and hurdles in the current state-of-the-art open-source scientific software. An important part of these events are discussion sessions that are designed to spark in-depth conversations about scientific and/or software aspects of the topics presented during each event.

The upcoming User Group event will be focused on Molecular Orbital Package (MOPAC). We are thrilled to host the creator of MOPAC, Dr. James Stewart, at this event. Discussion topics will include future interfacing requirements for MOPAC and the development of a new MOPAC website.

MOPAC User Groups

Date: June 7, 2023 (11:00 AM – 3:20 PM Eastern Time)

Location: Virtual

Agenda: 15 minutes for talks, 5 minutes for questions

Presenter	Time	Topics
Jonathan Moussa	11:00 am	“The future of MOPAC as open-source software”
James Stewart	11:20 am	“The current state of methods in MOPAC”
Robert Rueger	11:40 am	“MOPAC Integration into the Amsterdam Modeling Suite: Enhancing Capabilities and User Experience”
Jan Rezac	12:00 pm	“Non-covalent interactions in SQM methods: from PM6-DH to machine learning”
Gerd Rocha	12:20 pm	“Accelerating MOPAC for high-performance computers with Multi- GPUs and Many-core CPUs”
Will Polik	12:40 pm	“Using OpenMOPAC and WebMO throughout the Chemistry Curriculum”
Groups	1:00 pm	Discussion #1 & Break
Rebecca Gieseking	1:20 pm	“INDO/S Excited-State Calculations in MOPAC”
Brent Westbrook	1:40 pm	“Reparameterizing PM6 for Polycyclic Aromatic Hydrocarbons”
Richard Bartelt	2:00 pm	“MOPAC in MOE”
Nigel Richards	2:20 pm	“Determining Substrate Orientation in the Active Site of a C-Nucleoside Synthase”
Nigel Moriarty	2:40 pm	“Uses of MOPAC in macromolecular refinement”
Groups	3:00 pm	Discussion #2

Presenter

Time

Topics

Jonathan Moussa

11:00 am

“The future of MOPAC as open-source software”

James Stewart

11:20 am

“The current state of methods in MOPAC”

Robert Rueger

11:40 am

“MOPAC Integration into the Amsterdam Modeling Suite: Enhancing Capabilities and User Experience”