Quantum chemical and MD calculations
Title: Quantum chemical and MD calculations
SNIC Project: SNIC 2019/7-36
Project Type: SNIC Small Compute
Principal Investigator: Inna Ermilova <ermilova@chalmers.se>
Affiliation: Chalmers tekniska högskola
Duration: 2019-05-29 – 2020-06-01
Classification: 10304
Keywords:

Abstract

Derivation of reliable all-atom force fields requires super-computers for several reasons. One of the is to perform quantum chemical calculations in order to get accurate parameters and the other one is to validate those parameters with simulations on larger systems. In this project new parameters are going to be derived and tested for new pharmaceutical compounds.