The UWHAM and SWHAM Software Package
نویسندگان
چکیده
منابع مشابه
Stratified UWHAM and Its Stochastic Approximation for Multicanonical Simulations Which Are Far from Equilibrium.
We describe a new analysis tool called Stratified unbinned Weighted Histogram Analysis Method (Stratified-UWHAM), which can be used to compute free energies and expectations from a multicanonical ensemble when a subset of the parallel simulations is far from being equilibrated because of barriers between free energy basins which are only rarely (or never) crossed at some states. The Stratified-...
متن کاملSmile Analyzer: A Software Package for Analyzing the Characteristics of the Speech and Smile
Taking into account the factors related to lip-tooth relationships in orthodontic diagnosis and treatment planning is of prime importance. Manual quantitative analysis of facial parameters on photographs during smile and speech is a difficult and time-consuming job. Since there is no comprehensive and user-friendly software package, we developed a software program called "Smile Analyzer" in the...
متن کاملThe Ettention software package.
We present a novel software package for the problem "reconstruction from projections" in electron microscopy. The Ettention framework consists of a set of modular building-blocks for tomographic reconstruction algorithms. The well-known block iterative reconstruction method based on Kaczmarz algorithm is implemented using these building-blocks, including adaptations specific to electron tomogra...
متن کاملA Stochastic Solution to the Unbinned WHAM Equations.
The weighted histogram analysis method (WHAM) and unbinned versions such as the multistate Bennett acceptance ratio (MBAR) and unbinned WHAM (UWHAM) are widely used to compute free energies and expectations from data generated by independent or coupled parallel simulations. Here we introduce a replica exchange-like algorithm (RE-SWHAM) that can be used to solve the UWHAM equations stochasticall...
متن کاملSoftware Package Requirements & Procurement
This paper outlines the problems of specifying requirements and deploying these requirements in the procurement of software packages. Despite the fact that software construction de novo is the exception rather than the rule, little or no support for the task of formulating requirements to support assessment and selection among existing software packages has been developed. We analyse the proble...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Scientific Reports
سال: 2019
ISSN: 2045-2322
DOI: 10.1038/s41598-019-39420-x