[gmx-users] 'Gromacs Symposium' Topics and Logistics

Martina Bertsch, PhD mbe404 at lulu.it.northwestern.edu
Thu Jan 15 23:18:00 CET 2004

Dear colleagues,

I like Itamar's idea of having experienced gmx users talk about their 
work and then give a brief practical tutorial on their protocol. Session 
topics could include membranes and membrane proteins, refinement of 
docking results, i.e., protein-ligand complexes with estimates of 
binding energy, protein-protein interaction studies, simulated annealing 
protocols, replica exchange, MD simulation of nanomaterials, solvent 
systems, etc. There should also be a forum for developers to discuss 
future directions and code improvements.

Regarding the logistics, a possible host for the symposium could be a 
University in a major European hub, e.g., London, Paris, Brussels, Rome, 
Munich. I say this because I am aware that most users live and work in 
Europe, so having a meeting in a European hub would enable most of them 
to attend and at the same time provide reasonable flight arrangement 
options for others. The cost of hotels in major hubs, however, can be 
prohibitive, so I suggest a University dorm during a winter, spring or 
summer break, hence the time of the meeting would depend on the 
availability of dorm facilities.

Regarding the "hands-on" sessions, I do not think that the organizers 
should count on attendees bringing their own laptops. For one, most 
users do not own laptops powerful enough in terms of memory and disk 
space to handle the MD computations. A reasonable size computing lab at 
any University should have enough workstations to at least cover half 
the attendees or even all attendees working in pairs. There could be 
morning lecture/presentation sessions, followed by afternoon *and* 
evening tutorial/lab sessions. The two groups would attend the morning 
sessions in a large lecture hall together. Then, one group would go to 
the lab, the other would get "free time" and come back to the lab later. 
The next day, they could switch.

Finally, there should be a way for attendees to obtain the lecture 
notes, tutorials and other reading material before or during the 
meeting. Printing and mailing the materials is again prohibitively 
expensive, so I suggest posting them on the Gromacs website.

I sincerely hope that all organizational obstacles are overcome in due 
time. I am confident that the turnout at the symposium will be great, 
because it will provide an excellent value for experienced and novice 
users and developers alike.

Best regards,

Martina Bertsch, Ph.D.
Northwestern University
Feinberg School of Medicine
Molecular Pharmacology and Biological Chemistry
303 East Chicago Avenue (S215)
Chicago, IL 60611

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