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In social science, force-field analysis provides a framework for looking at the factors ("forces") that influence a situation, originally social situations. It looks at forces that are either driving the movement toward a goal (helping forces) or blocking movement toward a goal (hindering forces).
The first three types, force-field, empirical and knowledge-based, are commonly referred to as classical scoring functions and are characterized by assuming their contributions to binding are linearly combined. Due to this constraint, classical scoring functions are unable to take advantage of large amounts of training data. [35]
Part of force field of ethane for the C-C stretching bond. In the context of chemistry, molecular physics, physical chemistry, and molecular modelling, a force field is a computational model that is used to describe the forces between atoms (or collections of atoms) within molecules or between molecules as well as in crystals.
Dreiding field available GROMACS: Yes Yes* Yes* Yes No No No * in standard distribution since v4.5.0 MOE: AA 89, 94, 99, also with Extended Hückel Theory 22, 27 No 94(s) No No NAMD: Yes Yes Yes Yes No No No Q: Yes Yes Yes No No No No For biopolymers: Tinker: UA, AA, AA/L 94, 96, 98, 99 19, 27 No 94 No No For proteins, organic molecules: Yasara ...
The CHARMM force field also includes an improper term accounting for out-of-plane bending (which applies to any set of four atoms that are not successively bonded), where is the force constant and is the out-of-plane angle.
Force field (chemistry), a set of parameter and equations for use in molecular mechanics simulations Force field (physics) , a vector field indicating the forces exerted by one object on another Force field (technology) , a barrier made up of energy, plasma or particles to protect a person, area or object from attacks or intrusions or as a ...
A major obstacle was the poor definition of atomic charges in molecular models, especially for inorganic compounds, due to reliance on quantum chemistry calculations and partitioning methods that may be suitable for field-based but not for point-based charge distributions necessary in force fields.
IMPRINT was originally named: Integrated MANPRINT Tools and was first released in 1995. It was a Windows application that merged the functionality of the 9 HARDMAN III tools into one application. In 1997 IMPRINT was renamed to the Improved Performance Research Integration Tool – the name changed but the IMPRINT acronym remained the same.