Hasini S. Senanayake

2 Questions 2 Answers 0 Followers

Questions related from Hasini S. Senanayake

How to use TIP4P/2005 force field along with a silica force field?

I'm trying to run a silica-water system using tip4p water model for water. The issue is that the force field that I use for silica also has a coulombic contribution. Since tip4p is a 4-site charge...

08 September 2022 4,614 0 View

Has anyone done a single point calculation in VASP for a solvated electron. If so how did you include the electron in the POSCAR and POTCAR files?

I have trouble understanding how to generate these files, because a pseudo potential is not necessary for the electron, and do I need to specify the electron in the POSCAR?

03 March 2022 2,707 2 View