[gmx-users] Parallel computation in Gromacs 3.2.1 Reg.

Mark Abraham Mark.Abraham at anu.edu.au
Thu Jun 18 12:31:35 CEST 2009

chandran karunakaran wrote:
> Dear Gromacs users
> We are interested in doing long time MD using parallel
> computation.Can we use the Gromacs 3.2.1 version in
> the parallel computation system. We would appreciate
> if you suggest what type of parallel computing system
> to be bought to implement  in Gromacs.

Lacking a strong scientific reason (e.g. continuity with previous work) 
you should not be planning to use a version that's 3 or 4 years old. 
GROMACS 4.x is much faster.

That said, pretty much anything will be reasonable, but don't skimp on 
your network. Even gigabit ethernet is not very useful. Search the 
archives for posts recommending Infiniband.


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