A GPU-Accelerated Parameter Interpolation Thermodynamic Integration Free Energy Method
نویسندگان
چکیده
منابع مشابه
Use of Polynomial Interpolation to Reduce Bias and Uncertainty of Free Energy Estimates via Thermodynamic Integration
This report presents several approaches aimed at reducing the bias and uncertainty of the free energy difference estimates obtained using the thermodynamic integration simulation strategy. The central idea is to utilize interpolation schemes, rather than the often-used trapezoidal rule quadrature, to fit the thermodynamic integration data, and obtain a more accurate and precise estimate of the ...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2018
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.7b01175