Skip to content

Latest commit

 

History

History
4 lines (3 loc) · 490 Bytes

README.md

File metadata and controls

4 lines (3 loc) · 490 Bytes

GaussianCharges

Most molecular dynamics simulations use the TIP3P and TIP4P water models with the Particle-Mesh Ewald (PME) method to evaluate coulomb interactions in water molecules. In this project, I develop the TIP3G and TIP4G forcefields which model point charges as gaussian charges: these models run as fast as TIP3P and TIP4P with PME and produce significantly more accurate water properties (see the reports in the results folder for comparisons of these models).