Introduction to Molecular Dynamics on ARCHER @ EPCC at University of Strathclyde
from
Monday, June 29, 2015 (9:00 AM)
to
Wednesday, July 1, 2015 (5:30 PM)
Monday, June 29, 2015
9:00 AM
Registration
9:00 AM - 9:30 AM
Room: Royal College room 473
9:30 AM
Introduction (IB)
9:30 AM - 9:45 AM
Room: Royal College room 473
9:45 AM
MD Overview: Basics of force-fields(KK-O)
9:45 AM - 11:00 AM
Room: Royal College room 473
11:00 AM
Break
11:00 AM - 11:30 AM
Room: Royal College room 473
11:30 AM
MD Continued: Integration, Thermostats, Barostats, Constraints (KK-O)
11:30 AM - 1:00 PM
Room: Royal College room 473
1:00 PM
Lunch
1:00 PM - 2:00 PM
Room: Royal College room 473
2:00 PM
Introduction to NAMD (KK-O)
2:00 PM - 3:30 PM
Room: Royal College room 473
3:30 PM
Break
3:30 PM - 4:00 PM
Room: Royal College room 473
4:00 PM
Practical: Running NAMD on ARCHER (IB / KK-O)
4:00 PM - 5:00 PM
Room: Royal College room 473
Tuesday, June 30, 2015
9:30 AM
Advanced NAMD & VMD: PME method, setting up, visualisation, Steered MD (KK-O)
9:30 AM - 10:30 AM
Room: Royal College room 473
10:30 AM
Parallelisation & scaling of NAMD (IB)
10:30 AM - 11:00 AM
Room: Royal College room 473
11:00 AM
Break
11:00 AM - 11:30 AM
Room: Royal College room 473
11:30 AM
Practical: Further NAMD on ARCHER (IB / KK-O)
11:30 AM - 1:00 PM
Room: Royal College room 473
1:00 PM
Lunch
1:00 PM - 2:00 PM
Room: Royal College room 473
2:00 PM
DL_POLY: Introduction & Overview (IT)
2:00 PM - 3:30 PM
Room: Royal College room 473
3:30 PM
Break
3:30 PM - 4:00 PM
Room: Royal College room 473
4:00 PM
More DL_POLY: Rigid Bodies? (IT)
4:00 PM - 5:00 PM
Room: Royal College room 473
Wednesday, July 1, 2015
9:30 AM
Practical: DL_POLY on ARCHER (IB / IT)
9:30 AM - 10:30 AM
Room: Royal College room 473
10:30 AM
Ab-initio MD (IB)
10:30 AM - 11:00 AM
Room: Royal College room 473
11:00 AM
Break
11:00 AM - 11:30 AM
Room: Royal College room 473
11:30 AM
Practical: More DL_POLY on ARCHER (IB / IT)
11:30 AM - 1:00 PM
Room: Royal College room 473
1:00 PM
Lunch
1:00 PM - 2:00 PM
Room: Royal College room 473
2:00 PM
Practical: Extension exercises for NAMD & DL_POLY (IB / KK-O / IT)
2:00 PM - 3:30 PM
Room: Royal College room 473