GROMOS
Encyclopedia
GROMOS is a force field
for molecular dynamics
simulation
developed at the University of Groningen
and at Computer-Aided Chemistry Group at the Laboratory for Physical Chemistry at the ETH Zurich
.
The united atom force field was optimized with respect to the condensed phase properties of alkanes.
GROMOS is also the name for the molecular dynamics simulation package
associated with this force field.
The force-field was also improved, e.g. in the following way: aliphatic CHn groups were represented as united atoms with van der Waals interactions reparametrized on the basis of a series of molecular dynamics simulations
of model liquid alkanes using long (1.6-nm) nonbonded cutoff radii.
This version is continually being refined and a number of different parameter sets are available.
Force field (chemistry)
In the context of molecular modeling, a force field refers to the form and parameters of mathematical functions used to describe the potential energy of a system of particles . Force field functions and parameter sets are derived from both experimental work and high-level quantum mechanical...
for molecular dynamics
Molecular dynamics
Molecular dynamics is a computer simulation of physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a period of time, giving a view of the motion of the atoms...
simulation
Simulation
Simulation is the imitation of some real thing available, state of affairs, or process. The act of simulating something generally entails representing certain key characteristics or behaviours of a selected physical or abstract system....
developed at the University of Groningen
University of Groningen
The University of Groningen , located in the city of Groningen, was founded in 1614. It is one of the oldest universities in the Netherlands as well as one of its largest. Since its inception more than 100,000 students have graduated...
and at Computer-Aided Chemistry Group at the Laboratory for Physical Chemistry at the ETH Zurich
ETH Zurich
The Swiss Federal Institute of Technology Zurich or ETH Zürich is an engineering, science, technology, mathematics and management university in the City of Zurich, Switzerland....
.
The united atom force field was optimized with respect to the condensed phase properties of alkanes.
GROMOS is also the name for the molecular dynamics simulation package
Software package (installation)
In package management systems, which are commonly used with Linux-based operating systems, a package is a specific piece of software which the system can install and uninstall....
associated with this force field.
GROMOS87
Aliphatic and aromatic hydrogen atoms were included implicitly by representing the carbon atom and attached hydrogen atoms as a single group centered on the carbon atom, a united atom force field. The van der Waals parameters were derived from calculation of the crystal structures of hydrocarbons and calculations on amino acids using short (0.8-nm) nonbonded cutoff radii.GROMOS96
A substantial rewrite of the simulation package was released in 1996.The force-field was also improved, e.g. in the following way: aliphatic CHn groups were represented as united atoms with van der Waals interactions reparametrized on the basis of a series of molecular dynamics simulations
of model liquid alkanes using long (1.6-nm) nonbonded cutoff radii.
This version is continually being refined and a number of different parameter sets are available.
See also
- GROMACS
- MOSCITOMoscitoMoscito is a bidding or bridge system of the game of contract bridge invented by the Australian expert Paul Marston in the mid-1980s...
- Ascalaph DesignerAscalaph DesignerAscalaph Designer is a general purpose molecular modelling package for molecular design and simulations. It provides a graphical environment for the common programs of quantum and classical molecular modelling NWChem, Firefly, CP2K and MDynaMix...
- Software for molecular mechanics modeling
- Force field implementationForce field implementationThis is a table of computer programs implementing molecular mechanics force fields.-See also:*Force field *List of software for Monte Carlo molecular modeling*Molecular mechanics*Molecular design software*Molecule editor...