[gmx-users] PME problems

秦光荣 guangrong86 at gmail.com
Mon Aug 31 13:51:40 CEST 2009

       I am now using Gromacs4 to deal with a membrane protein and I am
confused on one NOTE.
       When I use the parameters "rvdw = 0.9  ,  rlist = 0.9,  rcoulomb =
0.9, fourierspacing = 0.12" at the same time, a NOTE will come out, which is
"The optimal PME mesh load for parallel simulation 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".
       If I change the fourierspacing to 0.3, this note will dismiss.
       Also, if  I alter the other parameters to 1, the note will dismiss
       It's true that I want to do a parallel simulation, but I don't which
is the better way to solve this problem? Will the change of these parameters
cause something wrong? Or is there anyting wrong with my .gro file?
      Thanks for your attention.

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