Quantum chemical and MD calculations
||Quantum chemical and MD calculations|
||SNIC Small Compute|
||Inna Ermilova <firstname.lastname@example.org>|
||Chalmers tekniska högskola|
||2019-05-29 – 2020-06-01|
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.