GROMOS

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.

Versions

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 CH_n 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 (1.4 nm) nonbonded cutoff radii. This version is continually being refined and a number of different parameter sets are available. GROMOS96, apart from having a study in molecular dynamics, also includes a study of stochastic dynamics and also of energy minimization. The energy minimization component was also part of the last GROMOS, named GROMOS87. GROMOS96 was planned and conceived during a time period of 20 months. This package is design within 40 different programs, and each of them have a different essential function. An example of two important programs within the GROMOS96 are PROGMT, in charge of constructing molecular topology and also PROPMT, changing the classical molecular topology into the path-integral molecular topology.