Chamara Somarathna

3 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 290 3 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 4,837 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 4,444 4 View