NIH-sponsored Workshop on
Theoretical and Computational Biophysics
Urbana, IL
April 5-7, 2018

"Hands-On" Workshop on QM/MM Simulations at Urbana, IL


We are pleased to invite you for the first edition of our "Hands-On" Workshop series dedicated to QM/MM simulations. The "Hands-On" Workshop series are organized by the NIH Center for Macromolecular Modeling and Bioinformatics of the University of Illinois at Urbana-Champaign. Our first QM/MM Workshop will be held at the Beckman Institute, in Urbana - IL, from 5-7 of April 2018.

This workshop will cover Quantum Mechanics (QM), Molecular Mechanics (MM), and Hybrid QM/MM simulations with NAMD. The participants will have the opportunity to interact and learn from the developers of the recent QM/MM suite in NAMD/VMD. For QM simulations, the packages MOPAC and ORCA will be employed. The participants will have the opportunity to use the recent developments in VMD and QwikMD. The molecular calculations proposed during this workshop will be executed using the computing power delivered by the Amazon Web Servers cloud services.

The workshop is designed for advanced MD users conducting research projects in computational and/or biophysical fields seeking to extend their expertise in MD and QM/MM simulations. Enrollment is limited to 25 participants.

Computational Biophysics Workshops

April 5-7, 2018

Beckman Institute, University of Illinois, Urbana-Champaign

Invited Instructor:

Gerd B. Rocha (UFPB, Brazil)

Local Instructors:

Emad Tajkhorshid
Marcelo Melo

Rafael C. Bernardi
Till Rudack
Zan Luthey-Schulten


Cloud service supported by the AWS Cloud Credits for Research program


General Questions:

Significant Dates
Date (in 2018):
Application deadline for full consideration:
Friday, March 3rd
Selection and notification of participants by:
Ongoing through March 9th
Confirmation of attendance by participants due by:
Two days after acceptance notice

Coffee breaks and lunches will be provided during the workshop. Attendants are, however, responsible for finding their own accommodation and arrange transportation to and from Urbana.

The workshop will be held at the University of Illinois, Urbana-Champaign and is sponsored by:
National Institute of General Medical Sciences
NIH Center for Macromolecular Modeling and Bioinformatics (NIH P41GM104601)
NIH Hands-on Workshops on Computational Biophysics (NIH 1R25GM103771-01)
Workshop advertised in part via a posting to the Computational Chemistry List (
Last updated: January 3, 2018
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