[gmx-users] GPU Acceleration in case of Implicit Solvent Simulations
sdasett at g.clemson.edu
Thu Aug 28 23:59:13 CEST 2014
Can we use periodic boundary conditions in case of implicit solvent
simulations? If so, why?
Also, can implicit solvent model in gromacs in any version (till 5.0) be
implemented in more than 2 processors or can it at least use GPU
acceleration provided by gromacs?
I have tried using pbc=no and group cut-off scheme in gpu based gromacs
V5.0, but there is a warning which says GPU is disabled because it
effectively works only with verlet cut-off scheme and verlet cut-off scheme
requires pbc=xyz or xy.
Also tried implementing in gromacs version 4.5.5 using openMM after
following the installation instructions in the following link, (
and here again there is no luck as we dont have the compatible hardware.
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