[gmx-users] GROMACS roadmap? GROMACS - OpenMM collaboration?

Marco Moller mmoller at cicbiomagune.es
Fri Mar 9 10:19:43 CET 2012


I have a question about the roadmap of GROMACS and OpenMM, because there is this OpenMM project coming up, and GROMACS is (or has been) somehow connected to this as well (if I understood correctly), and I became confused. Could you confirm me, if I understood the future of GROMACS correctly, as I try to summarize it below in my simple words? I just want to get the confusion about the GROMACS and OpenMM "mixture" out of my head:

The OpenMM project builds up another MD package, and besides having their own Force Field AMOEBA created, they especially want to design their product in a clean layered hierarchy for making i.e. hardware abstractions easily available; concerning the programming close to the hardware, they seem to early be the experts for getting an Integrator programmed especially well for the modern GPU computing; but not designing their own Integrator completely from scratch, they started to use already available Integrators (i.e. the GROMACS one) and just modify certain parts of that code to get it GPU ready, announcing it then as something called the OpenMM-Gromacs;  GROMACS itself welcomed this for efficiently and quickly getting its way into the beneficial GPU programming, and in the beginning (version 4.5) can also work with this OpenMM-Gromacs code; GROMACS continues to work on its independent product with its own GPU code (version 4.6, still under construction); OpenMM and GROMACS thus worked in a typical win-win situation (collaboration) in the early days of GPU - MD computing, but will finally diverge again; 


As I was wondering: Did I get this correctly?



Thanks, and best greetings from the EM-Labs of CIC biomaGUNE (SPAIN),

Marco Möller





Marco Möller

Platform Manager - Electron Microscopy



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Tel:  +34 943 00 53 25

mmoller at cicbiomagune.es <mailto:mmoller at cicbiomagune.es> 


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