HI Friends, I get the following note,
The Berendsen thermostat does not generate the correct kinetic energy distribution. You might want to consider using the V-rescale thermostat. I want to keep the T at 300K, so does it matter to select any thermostat method? Another note when i use PME: Estimate for the relative computational load of the PME mesh part: 0.97 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 So what is the reason? I use type=PME Is my setting proper? Thanks
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