GROMOS

In this case, only two parameters (k and Iq) per atom pair are needed, and the computation of a quadratic function is less expensive. Therefore, this type of expression is used especially by biomolecular force fields (AMBER, CHARMM, GROMOS) dealing with large molecules like proteins, lipids, or DNA. 

Gronigen molecular simulation (GROMOS) is the name of both a force field and the program incorporating that force field. The GROMOS force field is popular for predicting the dynamical motion of molecules and bulk liquids. It is... 

In order for this to work, the force field must be designed to describe inter-molecular forces and vibrations away from equilibrium. If the purpose of the simulation is to search conformation space, a force field designed for geometry optimization is often used. For simulating bulk systems, it is more common to use a force field that has been designed for this purpose, such as the GROMOS or OPLS force fields. 

Grocery sacks GROMOS Grotan Grotan BK Grotan ITD2 Grounding... 

AMBER, GROMOS, QUANTA/CHARMm molecular dynamics (see text)... 

This term is essential to obtain the correct geometry, because there is no Pauli repulsion between quantum and classical atoms. The molecular mechanics energy tenn, E , is calculated with the standard potential energy term from CHARMM [48], AMBER [49], or GROMOS [50], for example. 

WE van Gunsteren, HJC Berendsen. GROMOS 86 Groningen Molecular Simulation Pi o-gram Package. University of Groningen, The Netherlands, 1986. 

GROMOS http //igc.ethz.ch/gromos/gromos.html... 

GROMOS A general-purpose molecular dynamics computer simulation package for the study of biomolecules http //igc.ethz.ch/gromos/weicome.htmi GROMACS (GROningen MAchine for Chemical Simulations) http //rugmdO. chem. rug.ni/ gmx/... 

GROMOS P2 P2 P2(imp.) 6-12 charge none proteins, nucleic acids, carbohydrates... 

The authors will provide an all-atom GROMOS topology file, which will greatly facilitate laboratories interested in pursuing QM-MM simulations of voltage-dependent optical responses. 

Oostenbrink, C. Villa, A. Mark, A. E van Gunsteren, W. F., A biomolecular force field based on the free enthalpy of hydration and solvation the Gromos force-field parameter sets 53A5 and 53A6., J. Comput. Chem. Oct 2004, 25, 1656-1676. 

GROMOS) Library Manual, Biomos B.V., Groningen, The Netherlands (1987). 

Tab. 1.3 Comparison between different sets of atomic point charges for a zwitterionic Gly-Ala dipeptide in aqueous solution. D-RESP electrostatic potential derived charges [12] fitted to all 36 configurations. Hirshfeld average value of the Hirshfeld charges [89c] along the full trajectory, Amber AMBER 1995 force field [86], Gromos GROMOS96 force field [85], The charges of equivalent atoms are imposed to be equal.

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