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Automated Umbrella Sampling Simulations for the Calculation of Multidimensional Potentials of Mean Force

โœ Scribed by Wojtas-Niziurski, Wojciech

Book ID
123142421
Publisher
Biophysical Society
Year
2011
Tongue
English
Weight
60 KB
Volume
100
Category
Article
ISSN
0006-3495

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โœ Ramkumar Rajamani; Kevin J. Naidoo; Jiali Gao ๐Ÿ“‚ Article ๐Ÿ“… 2003 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 120 KB

## Abstract We describe the implementation of an adaptive umbrella sampling method, making use of the weighted histogram analysis method, for computing multidimensional potential of mean force for chemical reaction in solution. The approach is illustrated by investigating the effect of aqueous solu