Technology suugestions? bulding a linux box for machine learning and molecular modeling

[stoic]

so, i need to build a system for use in molecular modelling and machine learning research. some of the predictive stuff is pretty intense (0.5 femtosecond step modeling up to 10-15 nanosecond molecule-receptor interaction stability.) i've been using macs pretty much exclusively for many years, however, many of the tools (pymol, etc) i'm starting to use are exclusive to linux or run much more efficiently in linux than other OS builds. i'm a bit out of touch with what is available in the self-build market.

graphics are important, but multicore processing is the main performance limiter.

any suggestions as to what processors/motherboards/gpu's i should be looking at? i'm putting together a proposal that isn't funded yet, so i'd like to the total cost for the box under 1k.

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