GROMACS Workshop Riga 2018

Final Schedule

The schedule may change depending on the interests and skills of registered participants - in particular, those that register early.

Day Time Activity A Activity B
Friday 9:00-10:30 Mark Abraham: Introduction to BioExcel and Introduction to Molecular dynamics
Friday 10:30-11:00 Coffee break
Friday 11:00-13:00 Participant self-introduction
Friday 13:00-14:00 Lunch
Friday 14:00-15:30 Christian Blau: Lysozyme in Water Tutorial Paul Bauer: How to contribute to the code and documentation
Friday 15:30-16:00 Coffee break
Friday 16:00-17:30 Paul Bauer: Umbrella Sampling in GROMACS
Friday 18:30-21:00 Optional self-paying dinner
Saturday 9:00-10:30 Mark Abraham: Replica exchange molecular dynamics
Saturday 10:30-11:00 Coffee break
Saturday 11:00-13:00 Andrey Golovin: QM/MM Applications With GROMACS
Rihards Kluga: Introduction to Metal Organic Frameworks
Saturday 13:00-14:00 Lunch
Saturday 14:00-15:30 Vladislav Ivaništšev: MD simulations of ionic liquids
Mark Abraham: Replica exchange hands on
Saturday 15:30-16:00 Coffee break
Saturday 16:00-17:30 Christian Blau: Alchemical Free energy calculations with PMX (slides courtesy of Bert de Groot and Vytautas Gapsys from Bioexcel summer school)
Christian Blau: The accelerated weight histogram method, AWH (slides courtesy of Viveca Lindahl from Bioexcel summer school)

Demo materials



Getting to Riga

Getting to the Latvian Institute of Organic Synthesis by public transportation


Suggested nearby accomodation (Riga old town is very nice, but about 30 minutes away):

Information on Riga


Funding Acknowledgement

Gromacs logo
Latvian Institute of Organics Synthesis logo
Riga HPC center
Bioexcel logo
University of Tartu logo