Abalone (molecular mechanics)

Updated on Dec 20, 2024

Edit

Comment

Developer(s) Agile Molecule Operating system Windows XP, 7		Development status Active Platform x86, Nvidia GPU CUDA

Initial release 2006; 11 years ago (2006) Stable release 1.9.0 / May 17, 2016; 9 months ago (2016-05-17)

Abalone is a general purpose molecular dynamics and molecular graphics program for simulations of bio-molecules in a periodic boundary conditions in explicit (flexible SPC water model) or in implicit water models. Mainly designed to simulate the protein folding and DNA-ligand complexes in AMBER force field.

Key features

Building and editing chemical structures

Library of building blocks

Force fields: Assisted Model Building with Energy Refinement (AMBER) 94, 96, 99SB, 03; Optimized Potentials for Liquid Simulations (OPLS)

Geometry optimizing

Molecular dynamics with multiple time step integrator

Hybrid Monte Carlo

Replica exchange

Interface with quantum chemistry - ORCA, NWChem, Firefly (PC GAMESS), CP2K

GPU accelerated molecular modeling

(Text) CC BY-SA