Combining Metadynamics and Integrated Tempering Sampling.
J Phys Chem Lett
; 9(22): 6426-6430, 2018 Nov 15.
Article
em En
| MEDLINE
| ID: mdl-30354148
ABSTRACT
The simulation of rare events is one of the key problems in atomistic simulations. Toward its solution, a plethora of methods have been proposed. Here we combine two such methods:
metadynamics and integrated tempering sampling. In metadynamics, the fluctuations of a carefully chosen collective variable are amplified, while in integrated tempering sampling the system is pushed to visit an approximately uniform interval of energies and allows exploring a range of temperatures in a single run. We describe our approach and apply it to the two prototypical systems a SN2 chemical reaction and to the freezing of silica. The combination of metadynamics and integrated tempering sampling leads to a powerful method. In particular in the case of silica we have measured more than 1 order of magnitude acceleration.
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MEDLINE
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En
Ano de publicação:
2018
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Article