Abalone (molecular mechanics)
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- 1 chapter
Related on Lably
Through Ligand and Coordination complex
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
- Interface with quantum chemistry - ORCA, NWChem, Firefly (PC GAMESS), CP2K
- GPU accelerated molecular modeling
More in General
EngineeringApplied science and researchTechnologyUse of knowledge for practical goalsElectrical engineeringBranch of engineeringResearch and developmentGeneral term for activities in connection with corporate or governmental innovationCivil engineeringEngineering discipline focused on physical infrastructureProblem solvingProcess of achieving a goal by overcoming obstacles