Programs in Physics & Physical Chemistry
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Programs in Physics & Physical Chemistry |
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| [Licence| Download | E-mail| New Version Template] aejh_v1_0.tar.gz(20610 Kbytes) | ||
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| Manuscript Title: Modular reweighting | ||
| Authors: Daniel J. Sindhikara | ||
| Program title: Modular reweighting software for statisical mechanical analysis of biased equilibrium data | ||
| Catalogue identifier: AEJH_v1_0 Distribution format: tar.gz | ||
| Journal reference: Comput. Phys. Commun. 182(2011)2227 | ||
| Programming language: C/C++/python3.x/python2.x. | ||
| Computer: Any. | ||
| Operating system: Linux/Mac OSX. | ||
| RAM: 50-500MB | ||
| Keywords: reweighting, WHAM, REMD, umbrella sampling. | ||
| Classification: 4.13. | ||
External routines: python3: math, os.path; c compiler: math.h, string.h, stdio.h, stdlib.h | ||
Nature of problem: While equilibrium reweighting is ubiquitous, there are no public programs available to perform the reweighting in the general case. Further, specific programs often suffer from many library dependencies and numerical instability. | ||
Solution method: This package is written in a modular format that allows for easy applicability of reweighting in the general case. Modules are small, numerically stable, and require minimal libraries. | ||
Running time: Preprocessing scripts 1-5 minutes, WHAM engine < 1 minute, postprocess script < 1 minute. |
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