simulation options available with GPU

From: Ana Celia Vila Verde (
Date: Tue Sep 16 2014 - 02:58:28 CDT

Dear NAMD users,

Can anyone tell me which NAMD algorithms do not run in GPUs? I've
searched the manual and the namd webpage and I've found that (i) FEP and
the Lowe-Andersen thermostat *do not* run in GPUs; (ii) plain all-atom
MD and generalized born implicit solvent *do* run in GPUs. I could not
find out whether the other methods (ABF, IMD, SMD, Accelerated MD,
Adaptive tempering, localluy enhanced sampling, hybrid MD-Go,
polarizable models like the Drude water model) also run in GPUs.

Any help you can provide will be greatly appreciated. Thanks,


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