Chamara Somarathna

4 Questions 5 Answers 0 Followers

Questions related from Chamara Somarathna

How to generate a silica (α-cristobalite) water system for MD?

Hello everyone, I'm trying to model the silica-water interface using classical molecular dynamics. Hope to use LAMMPS for the simulations and CHARMM potential to model the atomic interactions. I...

14 February 2023 364 3 View

Atomic Heat flux for multi component system need modification?

Hello everyone, I'm trying to understand the equation of heat flux which is being used by molecular dynamic calculations. In order to use it for multi component system, the equation has to be...

12 June 2020 4,893 0 View

Tersoff potential for SiO2, Energy drift in nve ensemble?

Hello everyone, I'm studding thermal properties of amorphous SiO2(a-SiO2) via molecular dynamics(LAMMPS) using Tersoff potential(Interatomic potential for Si–O systems using Tersoff...

05 May 2020 4,906 2 View

Thermal conductivity over predict via molecular dynamic simulations (LAMMPS) in SPC/E, TIP4P and TIP4P/2005 water models?

I have been trying to calculate thermal conductivity of above mentioned rigid water models at 300K through LAMMPS in Gree-Kubo approach and for all the models, it over predict the results to the...

02 February 2020 4,535 4 View