II.
LibraryProcess overview
Reference · livelib-process:nanotechnology--molecular-dynamics-simulation
molecular-dynamics-simulation overview
Molecular Dynamics Simulation Workflow - Execute molecular dynamics simulations of nanoscale systems including force field selection, system equilibration, production runs, trajectory analysis, and property extraction with validation against experimental benchmarks and iterative parameter refinement.
Attributes
displayName
molecular-dynamics-simulation
description
Molecular Dynamics Simulation Workflow - Execute molecular dynamics simulations of
nanoscale systems including force field selection, system equilibration, production runs,
trajectory analysis, and property extraction with validation against experimental benchmarks
and iterative parameter refinement.
libraryPath
library/specializations/domains/science/nanotechnology/molecular-dynamics-simulation.js
specialization
nanotechnology
references
- - LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator): https://www.lammps.org/ - GROMACS: https://www.gromacs.org/ - OVITO (Open Visualization Tool): https://www.ovito.org/
example
const result = await orchestrate('specializations/domains/science/nanotechnology/molecular-dynamics-simulation', {
system: { type: 'nanoparticle-in-solvent', nanoparticle: 'Au', solvent: 'water', npSize: 3 },
simulationGoals: ['diffusion-coefficient', 'radial-distribution', 'thermal-properties'],
forceFieldPreference: 'embedded-atom',
computationalResources: { cores: 64, gpus: 4, walltime: '72h' }
});
usesAgents
- md-specialist
- force-field-specialist
- system-builder
- minimization-specialist
- equilibration-specialist
- npt-specialist
- equilibration-analyst
- production-specialist
- trajectory-analyst
- property-extractor
- statistician
- validation-specialist
- technical-writer
Outgoing edges
lib_applies_to_domain1
- domain:nanotechnology·DomainNanotechnology
lib_belongs_to_specialization1
- specialization:nanotechnology·SpecializationNanotechnology
lib_implements_workflow1
- workflow:experiment-design·WorkflowExperiment Design
lib_involves_role1
- role:research-engineer·RoleResearch Engineer
lib_requires_skill_area3
- skill-area:mathematical-reasoning·SkillAreaMathematical Reasoning
- skill-area:physics-simulation·SkillAreaPhysics Simulation
- skill-area:data-analysis·SkillAreaData Analysis
uses_agent1
- lib-agent:meta--technical-writer·LibraryAgenttechnical-writer
Incoming edges
None.