GROMOS
On the one hand, GROMOS refers to a force field as it is required for the calculation of molecular dynamic simulations. It was developed at the University of Groningen and the ETH Zurich . On the other hand, GROMOS is the name for a software package for molecular dynamic simulations that is linked to these force field parameters. The current version is called GROMOS96.
The GROMOS force field, or rather the force fields, as there are different versions that differ in their parameters, is optimized for the simulation of amino acids and alkanes , but can also be used for proteins or sugars . It is a united atom force field in which some functional groups , i.e. those with non-polar hydrogen atoms, have been fused to form a unit and are viewed as one atom in the simulation .
See also
Individual evidence
- ↑ C. Oostenbrink, A. Villa, AE Mark and WF van Gunsteren: "A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force-field parameter sets 53A5 and 53A6" Journal of Computational Chemistry 25, 2004, 1656-1676.
- ↑ Lukas D. Schuler, Xavier Daura, Wilfred F. van Gunsteren: An improved GROMOS96 force field for aliphatic hydrocarbons in the condensed phase. Journal of Computational Chemistry 22 (11), August 2001, 1205-1218.
- ↑ WF van Gunsteren, SR Billeter, AA Eising, PH Hünenberger, P. Krüger, AE Mark, WRP Scott, IG Tironi: Biomolecular Simulation: The GROMOS96 Manual and User Guide , vdf Hochschulverlag AG at the ETH Zurich and BIOMOS bv: Zurich, Groningen, 1996.