Tanumoy Banerjee

3 Questions 5 Answers 0 Followers

Questions related from Tanumoy Banerjee

Am I using the right Lennard-Jones interaction potential to accurately capture the interactions between the hydrogen-hydrogen and hydrogen-metals?

I am performing an all-atom molecular dynamic simulation in LAMMPS to perform the diffusion and adsorption capacities of gaseous hydrogen in metal alloys. For the simulation, I am using an...

24 April 2023 6,537 4 View

How to calculate the free energy of binding for Protein-Ligand complexes from the result of "Potential of Mean forces" generated by MD simulation?

Hello Everyone, I have performed an enhanced sampling molecular dynamics simulation for the dissociation of ligand from a protein-ligand complex and generated the "Potential of mean forces"...

19 July 2022 3,184 2 View

Question about running a diffusion simulation code in LAMMPS using a structure generated after initial NPT and NVT equilibration

I am trying to simulate the diffusion characteristics of hydrogen atoms in an Inconel alloy comprising Ni, Cr and Fe at a specified percentage. Initially, I defined the composition of the alloy...

01 January 1970 522 0 View