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Identifying and estimating bias in overlap-sampling free-energy calculations
Molecular Simulation ( IF 2.1 ) Pub Date : 2020-05-05 , DOI: 10.1080/08927022.2020.1758695 Andrew J. Schultz 1 , David A. Kofke 1
Molecular Simulation ( IF 2.1 ) Pub Date : 2020-05-05 , DOI: 10.1080/08927022.2020.1758695 Andrew J. Schultz 1 , David A. Kofke 1
Affiliation
We examine several methods for detecting or quantifying bias in free energy calculations performed using Bennett's acceptance ratio (BAR) method for combining data from molecular simulations of two...
中文翻译:
识别和估计重叠采样自由能计算中的偏差
我们研究了几种用于检测或量化自由能计算偏差的方法,这些方法使用 Bennett 接受率 (BAR) 方法结合来自两个分子模拟的数据...
更新日期:2020-05-05
中文翻译:
识别和估计重叠采样自由能计算中的偏差
我们研究了几种用于检测或量化自由能计算偏差的方法,这些方法使用 Bennett 接受率 (BAR) 方法结合来自两个分子模拟的数据...