Seyedehmelika Vokhshoorikoohi

2 Questions 2 Answers 0 Followers

Questions related from Seyedehmelika Vokhshoorikoohi

How to fix the error: unable to find mass for n3, when using msi2lmp to convert Materials Studio structure to LAMMPS input data?

I have prepared and equilibrated a cross-linked epoxy system of DGEBA and TETA in Materials Studio using COMPASS forcefield. I now want to obtain an appropriate LAMMPS input data file of this...

05 November 2022 3,885 0 View

Can one compute the Boltzmann Inversion of g(r), radial distributon function, for fcc crystals?

To clarify my question, I am trying to construct a coarse-grained modeling of an fcc system using the iterative Boltzmann inversion method to compute the pair potential interactions. However, in...

22 February 2017 9,732 3 View