On 11/06/2012 2:32 AM, ifat shub wrote:
Hi,
If I understand correctly, currently the Gromacs GPU acceleration does
not support energy minimization. Is this so? Are there any plans to
include it in the 4.6 version or in a later one (i.e. to allow, say,
integrator = steep or cg in mdrun-gpu)? I would find such options
extremely useful.
EM is normally so quick that it's not worth putting much effort into
accelerating it, compared to the CPU-months that are spent doing
subsequent MD.
Mark
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