Absolute Binding Free Energies with OneOPES
收藏Zenodo2024-09-22 更新2026-05-26 收录
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https://zenodo.org/doi/10.5281/zenodo.13473520
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资源简介：
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.
Differences with previous versions :
Bugfix, the topology files (top.top) were not present in 1.0.0, we added them in version 1.0.1
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Zenodo创建时间：
2024-08-29
