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1Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of the Ministry of Education (MOE), School of Chemistry and Chemical Engineering, Nanjing 210023, China.
本研究介绍了一种无监督的方法,用于优化分子动力学模拟的集体变量 (CV). 该方法准确地复制了相位过渡的自由能量配置文件,使复杂系统的自主探索成为可能.
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