Omkar Tripathy

5 Questions 13 Answers 0 Followers

Questions related from Omkar Tripathy

How to use "FIX NPT" Thermostat/barostat with "compute ID group-ID temp/cs cores shells" command in LAMMPS?

I have successfully run a NVE simulation by using core shell potential and I use the commands compute CSequ all temp/cs cores shells thermo_modify temp CSequ fix thermoberendsen all...

15 August 2016 730 1 View

What is the difference between self diffusion coefficient and tracer diffusion coefficient?

Can anybody please explain what is the difference between self diffusion coefficient and tracer diffusion coefficient? How these quantities are related to the chemical diffusion? what is...

25 June 2016 3,550 4 View

LAMMPS : Potential energy of entire system is coming almost two time as the sum of potential energy of individual atoms in the system. Why ?

LAMMPS : Potential energy of entire system is coming almost two time as the sum of potential energy of individual atoms in the system calculated by compute 3 all pe/atom compute 4 all reduce sum...

21 March 2016 5,689 7 View

LAMMPS: Query about calculation of pe/atom ?

Hello If someone can answer this question about LAMMPS. I have calculated the pe/atom using the command compute ID all pe/atom. Then I add all the PE of individual atom I have obtained in one...

18 March 2016 4,194 4 View

How can I calculate energy of each ion after each Molecular Dynamics steps in LAMMPS ?

How to calculate the energy of each ion after each Molecular Dynamics(MD) steps using LAMMPS? In the trajectory i am getting Index of the ions, x,y,z coordinates and x,y, z components of...

03 December 2015 5,573 3 View