Konstantinos Xanthopoulos

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Questions related from Konstantinos Xanthopoulos

How one can make a (proper) lammps data file to do an MD simulation of a metal organic framework (MOF)?

The main problem I always encounter with external packages or internal commands is that bonds that pass through the boundary of the simulation cell, or atoms that exist exactly at the wall of the...

13 November 2021 6,691 3 View

Is it normal for MSD of proton conductors to be so scattered?

I work with a material that is a proton conductor and My MSD calculated for a single acidic proton looks like that (fully scattered) . I use Lammps for the calculations , Calculations are done for...

09 May 2020 204 0 View