On 29/01/10 14:54, neo lotus wrote:
Hi, while perform simulation, I perceive nether warning , I recourse
page 87147manual (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
By its very nature, you can't exclude Ewald-style long-range Coulomb
interactions between different groups. Perhaps some more background
reading is in order. Then, reconsider your choice of the combination of
PME and energy exclusions.
Mark
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...
Thaks.
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