SUPR
Coarse-grained fitting
Dnr:

NAISS 2025/22-421

Type:

NAISS Small Compute

Principal Investigator:

Movaffaq Kateb

Affiliation:

Uppsala universitet

Start Date:

2025-03-14

End Date:

2026-04-01

Primary Classification:

10304: Condensed Matter Physics

Webpage:

Allocation

Abstract

The present project is intended for determining force field parameters for coarse-grained simulation of energy materials. We are using the bottom-up method meaning by scaling atomistic force field parameters. As a verification, we require a comparison of several properties obtained by atomistic and coarse-grained. Some of these properties are more core-hour demanding when atomistic force field is used.