Dear all,
I am having some problems with some molecules that I am currently
simulating. I got simulation box that is constituted by 100 oligomer
molecules (190 atoms each), in a cubic box with 7 nm side (50K). Since
the molecule is quite long I am using a rcoulomb of 2.8 nm and rvdw of
3.4 nm. When I try to perform the simulation mdrun can't find DD grid
for more than 48 cores, which is a huge handicap. This is the first time
that I am working with longer molecules, and I never had this problem.
Really appreciate the help,
André
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