Anton Virtual Workshop

Tuesday, December 13, 2022

Application deadline: Tuesday, November 30, 2022

 

This workshop will be held virtually. It is invitation-only and specifically targeted to PIs who have been awarded an allocation of computer time on the Anton 2 supercomputer at the PSC.

The Anton 2 workshop at PSC will cover all aspects of running MD simulations on Anton 2, such as preparing and running simulations and analyzing MD trajectories generated on Anton 2. In addition to lectures, there will be a hands-on session in the afternoon during which participants can prepare and conduct test-runs of their originally proposed system for the full 128-node Anton 2 machine. Participants are encouraged to bring an equilibrated version of their proposed system with them to the workshop, preferably one that has been equilibrated for several nanoseconds. We will help you convert your equilibrated systems into Desmond dms format which is the input file format used by Anton 2 (this is also the format used by the Desmond MD package).

All invited PIs are strongly encouraged to attend or send a representative from their group since the workshop will provide necessary training for the production Anton 2 machine.

If we receive more applications than we can support, we will ask that attendance be limited to one representative from each group.  Applicants will be informed regarding their application status by the first week of December.

If you have any questions, please contact anton-workshop@psc.edu.

End User Agreements

Important:  Particpation in the workshop requires that PSC has a signed End User Agreement for all users and their PIs. Please send a signed End User Agreement to  before the workshop, if you have not done so before. No accounts can be created until all signed EUAs are received.

Apply


Registration is closed.  Please contact anton-workshop@psc.edu with any questions.

Agenda

The agenda is subject to change. All times are Eastern.

11:00 – 11:10 Welcome and Introduction
11:10 – 11:30 Anton 2 Overview
11:30 – 12:30 Preparing and Running Simulations on Anton 2
12:30 – 1:00 Break
1:00 – 1:45 Force Fields and Custom Parameters
1:45 – 2:30 Handling of Anton 2 Simulation Trajectories
2:30 – 2:45 Q & A
2:45 – 3:15 Break
3:15 – 7:30 Hands-on Session

 

Anton 2 at PSC is supported by the National Institute of General Medical Sciences of the National Institutes of Health under Award Number R01GM116961. This content is solely the responsibility of the authors and does not necessarily represent the official views of the National Institutes of Health.