[gmx-users] Limitations of simulations?

Jonathan Saboury jsabou1 at gmail.com
Thu Jul 25 03:16:01 CEST 2013

>For the rest of us mere mortals who don't have access to specialized hardware
>that allows for 10- or 20-microsecond simulations, the brute force approach is
>rather futile.  Techniques like steered MD and Hamiltonian replica exchange MD
>are probably more feasible.  Unbiased simulations of sufficient length, using
>"standard" supercomputing hardware, would probably take years.

Do you think implicit water with 10-20 ligands would be able to do it?
I see that the gpu accelerated implicit gets about 100-150 ns/day so a
10-20 day simulation would yield that time frame, no?

Thanks :)

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