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Cartesian constraints in QM/MM optimizations.
J Comput Chem. 2023 Nov 15;44(30):2358-2368. doi: 10.1002/jcc.27202. Epub 2023 Aug 28.
J Comput Chem. 2023.
PMID: 37635671
Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review.
de la Lande A, Alvarez-Ibarra A, Hasnaoui K, Cailliez F, Wu X, Mineva T, Cuny J, Calaminici P, López-Sosa L, Geudtner G, Navizet I, Garcia Iriepa C, Salahub DR, Köster AM.
de la Lande A, et al.
Molecules. 2019 Apr 26;24(9):1653. doi: 10.3390/molecules24091653.
Molecules. 2019.
PMID: 31035516
Free PMC article.
Review.
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