Gaussian Accelerated Molecular Dynamics in OpenMM

Copeland, Matthew M.; Do, Hung N.; Votapka, Lane; Joshi, Keya; Wang, Jinan; Amaro, Rommie E.; Miao, Yinglong

doi:10.1021/acs.jpcb.2c03765

Gaussian Accelerated Molecular Dynamics in OpenMM

Journal Article · 27 July 2022 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry

DOI:https://doi.org/10.1021/acs.jpcb.2c03765· OSTI ID:1981901

; Do, Hung N.; ^[1]; Joshi, Keya; ; ^[1];

Department of Chemistry and Biochemistry, University of California at San Diego, La Jolla, California 92093, United States

Not provided.

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC02-05CH11231

OSTI ID:: 1981901

Journal Information:: Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry, Vol. 126, Issue 31; ISSN 1520-6106

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

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