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Advanced Gromacs, HADDOCK + PMX Workshop
Date: 09.10.2019 12:00 - 11.10.2019 13:00
Location details: The event is organised at the CSC Training Facilities located in the premises of CSC at Keilaranta 14, Espoo, Finland. The best way to reach us is by public transportation; more detailed travel tips are available.
Language: English
Lecturers: Dr. Christian Blau
Theoretical and Computational Biophysic
KTH Royal Institute of Technology
Dr. Rodrigo Vargas Honorato
computational structural biology group
Utrecht University
  • 60 euros + VAT (24%) for Finnish universities, polytechnics and governmental research institutes
  • 60 euros + VAT (24%) for others
The fee covers lunches as well as morning and afternoon coffees.
Registration by 27.09.2019 12:00
The seats are filled in the registration order. If a cancellation is received five (5) business days prior to the course, the course fee will be refunded with the exception of a handling fee of 10 €. For no-shows and cancellations after the cut off date no refunds will be made. Registration can be transferred to someone else from the same organization without additional charge.
Additional information
Content: atte.sillanpaa _at_

The worshop will introduce HADDOCK, (High Ambiguity Driven protein-protein DOCKing) which is an information-driven flexible docking approach for the modeling of biomolecular complexes, and PMX which is a service for users who need to do free energy calculations. PMX utilizes the Gromacs classical molecular dynamics simulation engine to perform calculations at the background. The workshop also covers advanced usage of Gromacs itself in particular on HPC environment.

Upon registration the participants are asked for special topics they are interested in which potentially could be covered at the workshop. It will be possible to follow a video stream of the lectures also remotely, but unfortunately we will not be able to support doing the hands-on remotely. Check here closer to the event for detailed instructions, or contact us.

BioExcel can provide a limited number of travel bursaries for participants. Instructions to apply can be found in the registration form.

Register here for remote participation or the button on the right for on-site participation

The event is organized in collaboration with BioExcel and CSC and supported by PRACE.

GMX 2019 workshop banner


Tentative programme - details to be added

Wednesday 9th October

12:00 Lunch
13:00 Gromacs - where are we now, what's new, what's coming in the future
13:30 Participant Introduction
14:00 Maximizing Gromacs performance for HTC and HPC
14:30 Hands on - Performance
15:00 Advanced simulation protocols in GROMACS
15:30 Hands on - Advanced simulation protocols
18:00 Light dinner and social program
21:00 End of Day 1

Thursday 10th October

9:00 PMX - alchemical free energy calculation setup tools introduction
10:00 Hands on - PMX
12.00 Lunch
13:00 HADDOCK – Modelling intermolecular interactions
14:00 Hands on - HADDOCK
15:00 HADDOCK – advanced topics
17:00 End of day 2

Friday 11th October

9:00 Getting deeper into issues and questions that emerged during the workshop
10:00 Participant contributions
12:00 Closing

Projects and Collaboration Networks
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Projects and Collaboration Networks
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