Molecular simulation workshop
RCC and QCIF are teaming up with AIBN's Centre for Theoretical and Computational Molecular Science to provide a workshop on entry-level introductions to five molecular simulation software.
The molecular simulation workshop will be held on Wednesday, 1 August, 10:30am–3pm, at UQ St Lucia in the Australian Institute for Bioengineering and Nanotechnology (AIBN), level 1 seminar room.
The morning session, 10.30am–12pm, led by the workshop’s chair and RCC’s specialist in molecular simulations, Dr Marlies Hankel, will include a short general HPC submission introduction, information about which UQ HPC cluster to pick for your calculations, and introductions to Gaussian and VASP software.
The afternoon session, 1pm–3pm, will cover introductions to Gromacs, Amber and LAMMPS software, with 30 minutes for specific questions.
The software introductory sessions will cover how to set up a simple input, how to submit and run calculations and how to analyse the results.
The workshop will conclude with a RCC-sponsored afternoon tea from 3pm.
For more information and to RSVP (you must register by Friday, 13 July), contact Dr Marlies Hankel: m.hankel@uq.edu.au.
(Facing page photo featuring Dr Marlies Hankel by Dr Nick Hamilton, RCC/QCIF/IMB.)