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physical_validation: A Python package to assess the physical validity of molecular simulation results.
J Open Source Softw. 2022;7(69):3981. doi: 10.21105/joss.03981. Epub 2022 Jan 6.
J Open Source Softw. 2022.
PMID: 36337282
Free PMC article.
Testing for physical validity in molecular simulations.
Merz PT, Shirts MR.
Merz PT, et al.
PLoS One. 2018 Sep 6;13(9):e0202764. doi: 10.1371/journal.pone.0202764. eCollection 2018.
PLoS One. 2018.
PMID: 30188933
Free PMC article.
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Alchemical Metadynamics: Adding Alchemical Variables to Metadynamics to Enhance Sampling in Free Energy Calculations.
Hsu WT, Piomponi V, Merz PT, Bussi G, Shirts MR.
Hsu WT, et al. Among authors: merz pt.
J Chem Theory Comput. 2023 Mar 28;19(6):1805-1817. doi: 10.1021/acs.jctc.2c01258. Epub 2023 Feb 28.
J Chem Theory Comput. 2023.
PMID: 36853624
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A GROMOS-Compatible Force Field for Small Organic Molecules in the Condensed Phase: The 2016H66 Parameter Set.
Horta BA, Merz PT, Fuchs PF, Dolenc J, Riniker S, Hünenberger PH.
Horta BA, et al. Among authors: merz pt.
J Chem Theory Comput. 2016 Aug 9;12(8):3825-50. doi: 10.1021/acs.jctc.6b00187. Epub 2016 Jul 8.
J Chem Theory Comput. 2016.
PMID: 27248705
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