Hi, while perform simulation, I perceive nether warning , I recourse page 87&147manual (PME part ),but I can 't understand that how apply change in the .mdp file according to said direction in the nether warning . please guide me, how remove error. consist warning : Can not exclude the lattice Coulomb energy between energy groups Checking consistency between energy and charge groups... Calculating fourier grid dimensions for X Y Z Using a fourier grid of 42x42x125, 0.120 0.119 0.119 NOTE 1 [file aminoacids.dat, line 1]: The optimal PME mesh load for parallel simulations is below 0.5 and for highly parallel simulations between 0.25 and 0.33, for higher performance, increase the cut-off and the PME grid spacing This run will generate roughly 2 Mb of data writing run input file...
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