MolSSI User Groups


Short paragraph about the motivation, goal and description of the user groups

Machine Learning and Chemistry: Are We There Yet?

Machine Learning and Chemistry: Are We There Yet?

Organizers: Pratyush Tiwary, University of Maryland, College ParkCecilia Clementi, Free University BerlinTeresa Head-Gordon, University of...
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Fundamentals of Data-Parallel C++ and SYCL

Fundamentals of Data-Parallel C++ and SYCL

The Molecular Sciences Software Institute (MolSSI) and Intel invite you to register for the upcoming Fundamentals of Data-Parallel...
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MolSSI’s Two-Phase Materials Science Workshop

MolSSI’s Two-Phase Materials Science Workshop

MolSSI’s Materials Science Workshop, organized by Prof. Dominika Zgid at the University of Michigan, is intended to connect the...
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MolSSI/NVIDIA Certified Hands-on Workshops in HPC and ML

MolSSI/NVIDIA Certified Hands-on Workshops in HPC and ML

The Molecular Sciences Software Institute (MolSSI) and NVIDIA Deep Learning Institute (DLI) invite you to register for upcoming hands-on...
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MolSSI Workshops at the 2022 Biennial Conference on Chemical Education (BCCE)

MolSSI Workshops at the 2022 Biennial Conference on Chemical Education (BCCE)

The Molecular Sciences Software Institute is hosting two events at the 2022 Biennial Conference on Chemical...
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MolSSI Workshop on HPC in Computational Chemistry and Materials Science

MolSSI Workshop on HPC in Computational Chemistry and Materials Science

This fully virtual workshop will focus on parallel programming models and algorithms used in or...
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2021 Interoperability Workshop

2021 Interoperability Workshop

In 2017, the MolSSI held an Interoperability Workshop during which we asked the community to...
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June Webinar Series – Fast Track Python Data and Scripting

June Webinar Series – Fast Track Python Data and Scripting

MolSSI is pleased to announce that we will be holding a special June webinar series...
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May Webinar Series – Python Package Development Best Practices

May Webinar Series – Python Package Development Best Practices

MolSSI is pleased to announce that we will be holding a May webinar series on...
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MolSSI/BioExcel Workshop on Workflows in Biomolecular Simulations: POSTPONED TO FALL 2020

MolSSI/BioExcel Workshop on Workflows in Biomolecular Simulations: POSTPONED TO FALL 2020

Organizers: Shentenu Jha and Sam Ellis Location:  Virginia Tech Executive Briefing Center in Arlington, Virginia Dates: Expected Fall...
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MOPAC User Groups

  • Date: June 7th, 2023 (11 am – 3:20 pm Eastern Time)
  • Location: Virtual
  • Registration Link:
  • Agenda: 15 minutes for talks, 5 minutes for questions
PresenterTimeTopics
Jonathan Moussa11:00 amOpen-source MOPAC Overview
Jame Stewart11:20 amMOPAC Model Development & PM6-ORG
SCM Representative11:40 amMOPAC in SCM
Jan Rezac12:00 pmClassical Corrections and Reference Data for MOPAC
Gerd Rocha12:20 pmGPU Acceleration in MOPAC
Will Polik12:40 pmMOPAC in WebMO
Groups1:00 pmDiscussion #1 & Break
Rebecca Gieseking1:20 pmINDO/S in MOPAC
Brent Westbrook1:40 pmAstrochemistry Application of MOPAC
MOE Representative2:00 pmMOPAC in MOE
Nigel Richards2:20 pmEnzyme Application of MOPAC
Nigel Moriarty2:40 pmMOPAC in Phenix
Groups3:00 pmDiscussion #2