Here you will find the free energy calculation benchmarks performed on AWS with GROMACS and pmx.

Click for a more detailed explanation of these calculations.

Input files for the benchmarks are available here.

The detailed description of these benchmarks can be found in the publication. Also, if you find this information useful, please cite:
Carsten Kutzner, Christian Kniep, Austin Cherian, Ludvig Nordstrom, Helmut Grubmüller, Bert L de Groot, Vytautas Gapsys. GROMACS in the cloud: A global supercomputer to speed up alchemical drug design. J. Chem. Inf. Model. in revision (2022)

Sort by: System: AWS region:

Instance ΔΔG cost, $ Time, h
13.8
6.0
14.1
9.0
14.2
4.9
14.6
4.9
14.9
4.9
18.7
4.9
18.8
7.3
20.5
4.9
21.1
11.4
23.2
8.6
36.4
17.4
36.4
4.9
39.6
6.2
41.2
9.6
43.6
33.0
47.0
49.6
50.1
8.2
51.7
26.3
53.3
14.4
54.1
46.4
56.1
6.0
56.9
5.2
57.6
10.3
58.9
8.2
59.2
26.4
61.3
14.7
62.3
8.1
67.6
10.4
78.3
6.5
276.0
4.9