Search results
Results from the WOW.Com Content Network
This prevents the simulation from adequately sampling both phases. Umbrella sampling is a means of "bridging the gap" in this situation. The standard Boltzmann weighting for Monte Carlo sampling is replaced by a potential chosen to cancel the influence of the energy barrier present. The Markov chain generated has a distribution given by
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.
A wide range of research methods are used in psychology. These methods vary by the sources from which information is obtained, how that information is sampled, and the types of instruments that are used in data collection. Methods also vary by whether they collect qualitative data, quantitative data or both.
When examining a system computationally one may be interested in knowing how the free energy changes as a function of some inter- or intramolecular coordinate (such as the distance between two atoms or a torsional angle). The free energy surface along the chosen coordinate is referred to as the potential of mean force (PMF). If the system of ...
Situation sampling involves the study of behavior in many different locations, and under different circumstances and conditions. [2] By sampling different situations, researchers reduce the chance that the results they obtain will be particular to a certain set of circumstances or conditions.
Coding reliability [4] [2] approaches have the longest history and are often little different from qualitative content analysis. As the name suggests they prioritise the measurement of coding reliability through the use of structured and fixed code books, the use of multiple coders who work independently to apply the code book to the data, the measurement of inter-rater reliability or inter ...
Interpretative phenomenological analysis (IPA) is a qualitative form of psychology research. IPA has an idiographic focus, which means that instead of producing generalization findings, it aims to offer insights into how a given person, in a given context, makes sense of a given situation.
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 ...