[gmx-users] GPU

ifat shub shubifat at gmail.com
Sun Jun 10 18:32:43 CEST 2012


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.

Ifat Shub
M.Sc. Student
Bar-Ilan University
Ramat Gan

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