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Absolute Binding Free Energies with OneOPES

<h1>Supporting Material: Absolute Binding Free Energies with OneOPES</h1> <p>Further information about the content of the directory can be found in the README file included</p> <p>The Plumed input files can also be found on Plumed-Nest https://www.plumed-nest.org/eggs/24/017/</p> <p>&nbsp;</p> <h3>Aknowledgements</h3> <p>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.</p> <p>&nbsp;</p> <h3>Reference</h3> <p>Absolute Binding Free Energies with OneOPES<br>Maurice Karrenbrock, Alberto Borsatto, Valerio Rizzi, Dominykas Lukauskis, Simone Aureli, and Francesco Luigi Gervasio<br>The Journal of Physical Chemistry Letters 0, <em> 15<br>DOI: 10.1021/acs.jpclett.4c02352 </em></p> <p>&nbsp;</p> <h3>Versions :</h3> <ul> <li>1.0.0 First version</li> <li>1.0.1 Bugfix: added the missing topology files (top.top)</li> <li>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</li> </ul>