Simulating supercooled aqueous solution with gromacs (small)

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Dnr:

NAISS 2023/22-772

Type:

NAISS Small Compute

Principal Investigator:

Foivos Perakis

Affiliation:

Stockholms universitet

Start Date:

2023-08-08

End Date:

2024-09-01

Primary Classification:

10402: Physical Chemistry

Webpage:

Allocation

Klemming at PDC: 500 GiB
Dardel-GPU at PDC: 200 GPU-h/month
Dardel at PDC: 10 x 1000 core-h/month

Abstract

We request a small compute allocation in order to perform molecular dynamics using GROMACS with the aim of modelling supercooled aqueous solutions and compare with x-ray scattering experiments (SAXS/WAXS). The current investigation relates to the influence of the solvent on the water structure and thermodynamics and how these properties change upon cooling from ambient conditions and down to the supercooled regime.