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Questions related from Mersad Mostaghimi
I had a cell that I made a supercell 3,3,3 of it. I did an MD calculation in Lammps, and now I want to see the changes just in the cell that is in 2,2,2 in the matrix of the supercell. How can I...
15 June 2021 8,461 1 View
we know that UFF4MOF optimizes all cell parameters. I am searching for a way that fixing the Z direction and optimize Y and X cell parameters especially for SURMOF. In VASP and QE ve have a...
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