On 5/17/18 11:18 AM, Sabreen Farnaz wrote:
Dear all,

Currently I am using GPU acceleration to run Gromacs V5.1.5. Energy groups
are still not created for V5.1.5, similar to previous versions, with the
message "NOTE: With GPUs, reporting energy group contributions is not
supported". My question is if this is supported in more recent versions
like 2018.1 or if it will be implemented in future versions?

No. Treat interaction energies as analysis (one that may or may not have any physical meaning, depending on the force field you use); there is no need to compute them on-the-fly during the actual simulation. Post-process your trajectory on CPU only with mdrun -rerun and a suitable .tpr file that specifies the desired groups.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalem...@vt.edu | (540) 231-3129


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