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Abalone (molecular mechanics)

Abalone (molecular mechanics)
FieldValue
nameAbalone
developerAgile Molecule
released
latest release version2.1.4.2
latest release date
operating systemWindows XP/7/8/10
platformx86, Nvidia GPU CUDA
languageEnglish
genreMolecular dynamics, molecular graphics
licenseProprietary
website
Protein model on Abalone
DNA model on Abalone

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{{cite journal | name-list-style= amp |journal= Physical Review B |volume= 31 |year=1985 |pages= 2643–2648

Key features

  • 3D molecular graphics
  • Automatic Force Field generator for bioelements: H, C, N, O
  • 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{{cite journal |name-list-style= amp
  • Interface with quantum chemistry - ORCA, NWChem, Firefly (PC GAMESS), CP2K
  • GPU accelerated molecular modeling

References

Wikipedia Source

This article was imported from Wikipedia and is available under the Creative Commons Attribution-ShareAlike 4.0 License. Content has been adapted to SurfDoc format. Original contributors can be found on the article history page.

monte-carlo-software computational-chemistry-software molecular-dynamics-software molecular-modelling-software science-software
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