DOI10.5281/zenodo.13620043Zenodo13620043MaRDI QIDQ6719543FDOQ6719543
Dataset published at Zenodo repository.
Dominykas Lukauskis, Francesco Luigi Gervasio, Valerio Rizzi, Maurice Karrenbrock, Alberto Borsatto, Simone Aureli
Publication date: 30 August 2024
Copyright license: Creative Commons Attribution 4.0 International
Supporting Material: Absolute Binding Free Energies with OneOPES Further information about the content of the directory can be found in the README file included The Plumed input files can also be found on Plumed-Nest https://www.plumed-nest.org/eggs/24/017/ Aknowledgements The authors acknowledge PRACE and the Swiss National Supercomputing Centre (CSCS) for large supercomputer time allocations on Piz Daint, project IDs: pr126, s1107, s1169, s1228. FLG acknowledges the Swiss National Science Foundation and Bridge for financial support (projects number: 200021_204795, CRSII5_216587 and 40B2-0_203628). The authors are grateful to Nicola Piasentin for helping in devising the error-informed stopping strategy and for carefully reading the manuscript. Reference Absolute Binding Free Energies with OneOPESMaurice Karrenbrock, Alberto Borsatto, Valerio Rizzi, Dominykas Lukauskis, Simone Aureli, and Francesco Luigi GervasioThe Journal of Physical Chemistry Letters 0, 15DOI: 10.1021/acs.jpclett.4c02352 Versions : 1.0.0 First version 1.0.1 Bugfix: added the missing topology files (top.top) 1.1.0 Bugfix: added missing index files (index.ndx) and missing Slurm files (run.slr). New: added a directory with what is needed to equilibrate the systems
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