OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials
OpenMM 8:基于机器学习势的分子动力学模拟
期刊:Journal of Physical Chemistry B
影响因子:2.9
doi:10.1021/acs.jpcb.3c06662
Eastman, Peter; Galvelis, Raimondas; Peláez, Raúl P; Abreu, Charlles R A; Farr, Stephen E; Gallicchio, Emilio; Gorenko, Anton; Henry, Michael M; Hu, Frank; Huang, Jing; Krämer, Andreas; Michel, Julien; Mitchell, Joshua A; Pande, Vijay S; Rodrigues, João Pglm; Rodriguez-Guerra, Jaime; Simmonett, Andrew C; Singh, Sukrit; Swails, Jason; Turner, Philip; Wang, Yuanqing; Zhang, Ivy; Chodera, John D; De Fabritiis, Gianni; Markland, Thomas E