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relentless is an open-source Python package that enables the optimization of objective functions computed using molecular dynamics simulations. It has a high-level, extensible interface for model parametrization; setting up, running, and analyzing si
Externí odkaz:
http://arxiv.org/abs/2408.03213
Akademický článek
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Publikováno v:
Journal of Chemical Theory and Computation; February 2024, Vol. 20 Issue: 4 p1538-1546, 9p
Autor:
Sreenivasan AN; McKetta Department of Chemical Engineering, The University of Texas at Austin, Austin, Texas 78712, USA.; Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA., Petix CL; Department of Chemical Engineering, Auburn University, Auburn, Alabama 36849, USA., Sherman ZM; Department of Chemical Engineering, University of Washington, Seattle, Washington 98195, USA., Howard MP; Department of Chemical Engineering, Auburn University, Auburn, Alabama 36849, USA.
Publikováno v:
The Journal of chemical physics [J Chem Phys] 2024 Dec 07; Vol. 161 (21).