Large Scale Simulations in Biomolecular and Nanomaterial Science
Title: Large Scale Simulations in Biomolecular and Nanomaterial Science
SNIC Project: SNIC 2020/6-160
Project Type: SNIC Medium Storage
Principal Investigator: Alexander Lyubartsev <lyuba@mmk.su.se>
Affiliation: Stockholms universitet
Duration: 2020-08-24 – 2021-09-01
Classification: 10407 10402
Homepage: https://www.su.se/profiles/lyuba-1.187330
Keywords:

Abstract

This application is to provide necessary storage for all co-investigators in the large-size SNIC allocation, project SNIC 2020/1-5 "Large Scale Simulations in Biomolecular and Nanomaterial Science". The project deals with large-scale molecular dynamics simulations of molecular systems consisting of the order of 10^5 atoms on the multiple-microsecond time scale, requiring to keep the atomistic trajectories, as well as ab-initio molecular dynamics simulations which require to keep electron density distributions for representative snapshots of the simulated system. Both types of tasks require extensive disk space of the order of terabytes which is outside the default user quota.