PME and r-RESPA issue in NAMD

From: sudipta sinha (
Date: Sat Jun 07 2008 - 07:05:37 CDT

Hi All,

         Could anyone suggest me how we determine PMEGridSizeX,
PMEGridSizeY, PMEGridSizeZ in NAMD. Are these values choosen as
boxl/PMEGridSizeX, boxl/PMEGridSizeY, boxl/PMEGridSizeZ are approximately
equal to 1 or less than one and I am curious to know about the integer
factor (2, 3, 5) of grid points. Another thing I want know which combination
of r-RESPA gives the best performance for parallel running. We are using
timestep=2fs, fullectrostaticfrequency=2, nonbonded=1


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