Toward Automated Sampling of Polymorph Nucleation and Free Energies with the SGOOP and Metadynamics.
Zou Z, Tsai ST, Tiwary P.
Zou Z, et al. Among authors: tiwary p.
J Phys Chem B. 2021 Dec 2;125(47):13049-13056. doi: 10.1021/acs.jpcb.1c07595. Epub 2021 Nov 17.
J Phys Chem B. 2021.
PMID: 34788047
The reaction coordinate is learnt as a function of the generic thermodynamic and structural order parameters using the "spectral gap optimization of order parameters (SGOOP)" approach [Tiwary, P. and Berne, B. J. Proc. Natl. Acad. Sci. U.S.A. (2016)] and is biased u …
The reaction coordinate is learnt as a function of the generic thermodynamic and structural order parameters using the "spectral gap optimiz …