Colvars便

Giacomo Fiorin1,2, Fabrizio Marinelli2,3, Lucy R Forrest1

  • 1National Institute of Neurological Disorders and Stroke, Bethesda, Maryland 20814, United States.

概括

一个分子模拟库Colvars现在提供了用于集体变量优化和先进偏差算法的增强功能. 这种开源工具包提高了模拟的准确性和适用性,与主要的模拟软件包无集成.

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