Baltej Singh

2 Questions 4 Answers 0 Followers

Questions related from Baltej Singh

How to retain symmetry of a crystal during the NPT molecular dynamical simulations?

I am performing NPT ab initio molecular dynamical simulations for an orthorhombic crystal. This is producing an equilibrated configuration having off diagonal elements in lattice parametr matrix...

05 May 2017 1,633 5 View

What may be the cause of total energy drift in NVE ab initio molecular dynamical simulations?

I am carrying out ab initio molecular dynamical simulation of a Li superionic at 800K( which is well above above superionic phase transition), I am getting Li diffusion but total energy of the...

01 January 1970 9,973 9 View