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DTSTAMP:20260823T051643Z
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DTSTART:20150629T080000Z
DTEND:20150701T163000Z
DESCRIPTION:This course gives an introduction to running Molecular Dynamics
  calculations on ARCHER using the NAMD and DL_POLY software packages.\n\nD
 etails\n\nA comprehensive introduction to MD theory is given\, including f
 orce-fields\, integration\, and constant-temperature and constant-pressure
  ensembles. We will also cover more practical topics such as setting up a 
 simulation and visualising the results\, and using steered MD.\n\nDuring t
 he 3-day course there will be lots of hands-on sessions to enable particip
 ants to learn the practical aspects of running MD on ARCHER\, as well as e
 xplore issues such as parallel performance and scaling.\n\nIntended learni
 ng outcomes\n\nOn completion of this course students should be able to:\n\
 nUnderstand the basic physics of Molecular Dynamics and use these to make 
 appropriate choices for force fields\, system sizes and timestep.\n	Set up
 \, run and analyse the results of MD simulations on ARCHER using NAMD &amp
 \; DL_POLY.\n	Perform scalability tests and select an optimal number of pr
 ocessors for a calculation\nPrerequisites\n\nFamiliarity with Linux/UNIX c
 ommand-line environment is assumed.\n	Basic understanding of HPC and Paral
 lel computing concepts will be helpful - we recommend participants read th
 e Online Introduction to ARCHER (http://www.archer.ac.uk/training/course-m
 aterial/online/) and completing the ARCHER Driving Test would be advantage
 ous.\nTimetable\n\nDetails are subject to change\, but start\, end and bre
 ak times will stay the same.\n\nhttps://events.prace-ri.eu/event/391/
SUMMARY:Introduction to Molecular Dynamics on ARCHER @ EPCC at University o
 f Strathclyde
URL;VALUE=URI:https://events.prace-ri.eu/event/391/
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