From: debashis.sikdar_at_ndsu.edu
Date: Mon Mar 07 2005 - 13:01:19 CST
Hi,
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?
Thanks.
Debashis
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DEBASHIS SIKDAR
Ph.D. Student
Department of Civil Engineering
North Dakota State University
Fargo, North Dakota-58105.
U.S.A.
Phone(Office):701-231-6491.
Phone(Residence):701-231-4069.
E-mail: Debashis.Sikdar_at_ndsu.edu
Sikdardebashis_at_rediffmail.com
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