Influence of PME grid size and cell basis vectors over simulation result

Date: Mon Mar 07 2005 - 13:01:19 CST

I am doing simulation of a model which has (x, y, z) dimension of
30X30X21 angstrom.
I have done my NPT simulation with different values of PME grid size in x,
y, z direction and cellbasisvectors under periodic boundary conditions as
follows keeping other parameters exactly same in both cases.

Case 1:

CellBasisVector1 50 0 0
CellBasisVector2 0 50 0
CellBasisVector3 0 0 50

PMEGridSizeX 50
PMEGridSizeY 50
PMEGridSizeZ 50

Case 2:

CellBasisVector1 45 0 0
CellBasisVector2 0 45 0
CellBasisVector3 0 0 45

PMEGridSizeX 45
PMEGridSizeY 45
PMEGridSizeZ 45

In both cases the input coordinate and velocity file were kept exactly
same but in two different cases I got different conformations in the
simulation result.
Can any one help me explaining why the difference coming in the result in
two cases, i mean how the difference in cell basis vector and PME grid
size influence the simulation result?


Ph.D. Student
Department of Civil Engineering
North Dakota State University
Fargo, North Dakota-58105.

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