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[lammps-users] optimization of structure
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[lammps-users] optimization of structure

From: Hossein Geraili <geraili.hsn@...24...>
Date: Wed, 4 Oct 2017 16:53:17 +0330

Dear Lammps users,
Is it really important that the .pdb file(input of Packmol for creating Lammps datafile through Topotools) be optimized properly? I mean,  if it has like 20% error in energy compared to the optimized structure on the same basis set in reference, the Lammps simulation will not be correct? Or Lammps minimization will do this work and there is no difference between the correctly optimized .pdb and the .pdb with the error. I am getting parameters and charges from the article, so I think basically the initial structure is just some initial coordination of atoms for parameters to be implemented, am I right?
I am simulating an ion pair, so maybe the distance between oppositely charged ions should be correctly optimized in the first place. yes?
Best regards

Hosein Geraili Daronkola
M.Sc.Graduated of physical chemistry
Physical Chemistry,
Department of Chemistry,
Sharif University of Technology.

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