[gmx-users] warning and PME

neo lotus neo.g6150 at gmail.com
Fri Jan 29 04:54:12 CET 2010

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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