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Umbrella sampling is a technique in computational physics and chemistry, used to improve sampling of a system (or different systems) where ergodicity is hindered by the form of the system's energy landscape. It was first suggested by Torrie and Valleau in 1977. [1]
Metadynamics (MTD; also abbreviated as METAD or MetaD) is a computer simulation method in computational physics, chemistry and biology.It is used to estimate the free energy and other state functions of a system, where ergodicity is hindered by the form of the system's energy landscape.
PLUMED is an open-source library implementing enhanced-sampling algorithms, various free-energy methods, and analysis tools for molecular dynamics simulations. It is designed to be used together with ACEMD, AMBER, DL_POLY, GROMACS, LAMMPS, NAMD, OpenMM, ABIN, CP2K, i-PI, PINY-MD, and Quantum ESPRESSO, but it can also be used together with analysis and visualization tools VMD, HTMD, and ...
It can be a geometrical coordinate or a more general energetic (solvent) coordinate. Often PMF simulations are used in conjunction with umbrella sampling, because typically the PMF simulation will fail to adequately sample the system space as it proceeds. [2]
The free energy surface can therefore be approximated directly from the bias potential (as done in the metadynamics method) or the bias potential can be used for umbrella sampling (as done in metadynamics with umbrella sampling corrections [10] and local elevation umbrella sampling [7] methods) to obtain more accurate free energies.
The Urdu Wikipedia (Urdu: اردو ویکیپیڈیا), started in January 2004, is the Standard Urdu-language edition of Wikipedia, a free, open-content encyclopedia. [1] [2] As of 19 February 2025, it has 217,936 articles, 190,727 registered users and 7,544 files, and it is the 54th largest edition of Wikipedia by article count, and ranks 20th in terms of depth among Wikipedias with over ...
Stochastic-process rare event sampling (SPRES) is a rare-event sampling method in computer simulation, designed specifically for non-equilibrium calculations, including those for which the rare-event rates are time-dependent (non-stationary process).
Note that Hindi–Urdu transliteration schemes can be used for Punjabi as well, for Gurmukhi (Eastern Punjabi) to Shahmukhi (Western Punjabi) conversion, since Shahmukhi is a superset of the Urdu alphabet (with 2 extra consonants) and the Gurmukhi script can be easily converted to the Devanagari script.