Training & Documentation

61st Hands-on Workshop on Computational Biophysics

Auburn University, June 24-28, 2024

Main Site: http://www.ks.uiuc.edu/Training/Workshop/Auburn2024/

Cybersuttle Agenda for the Workshop

Time Details Speaker
10:45 - 11:00 AM Introduction to Cybershuttle (CS) (Presentation) Suresh Marru
11:00 - 11:20 AM Workshop intro (Presentation) - MD with CS Capabilities (VMD, JN) Available clients Sudhakar Pamidighantam
11:20 - 11:40 AM
  1. CS MD agent installation
  2. Sign in with CS/login
  3. Account activation
  4. Download sample input files
 Sudhakar Pamidighantam
12:00 - 12:30 PM Hands-on
  1. Submit NAMD job with CS agent (without replicas. Submit to Delta/Expanse)
  2. Submit NAMD job with replicas
 Sudhakar Pamidighantam
12:30 - 2:00 PM Lunch
2:00 - 3:00 PM Continue Hands-on
  1. Remote VMD initiation
  2. Remote JN initiation
  3. Research potential and possibilities with CS (discussion)
Suresh Marru, Sudhakar Pamidighantam & Giri Prashanth
3:00 - 3:30 PM VMD job submission to CS demo Diego Gomes

Cybershuttle MD Local Agent Instructions

Instructional Manual