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NEXTMOL Modeling

    • Overview of the Interface
    • Getting Started
    • Scientific Introduction
    • Visualizer
  • Catalogs
    • Molecule Catalog
    • Workflow Catalog
  • System Operation Functions
    • Build Supercell
    • Carve Geometry
    • Create and Fill Cell
    • Create Formulation Based on Concentrations
    • Create Layer
    • Create Layer on Surface
    • Fill Cell
    • Insert System
    • Join Systems
    • Modify Cell Size
    • Orient System
    • Principal Axis
    • Remove Components
    • Rotate System
    • Set Charge
    • Scale System
    • Translate
    • Modify Formulation Based on Concentrations
    • Dry System
    • Remove Non-adsorbed Molecules
  • Simulation Functions
    • Gromacs simulation
  • Post Processing Functions
    • Adsorption on Surface
    • Aggregation Analysis
    • Calculate Averages
    • Calculate SMD PMF
    • Extract Trajectory Snapshots
    • Glass Transition Temperature
    • Interfacial Tension
    • Molecular Solubility Parameters
    • Radius of Gyration
    • Self Diffusivity
    • Diffusion Coefficient
    • Solvent Accesible Surface Area
    • Ordered clusters
    • Friction coefficient
    • Free molecules
    • Surface Deposit Characterization
  • Tutorials
    • Tutorial 1: Density of Heptane
    • Tutorial 2: Adsorption at Clathrate-Hydrocarbon Interface
    • Tutorial 3: Interfacial tension water/surfactant/oil
    • Tutorial 4: Glass Transition Temperature of Polyethylene
    • Tutorial 5: Rinsing simulation
  • Workflows
    • Radius of Gyration
    • Frequently Asked Questions
NEXTMOL Modeling
  • NEXTMOL BUILDER
  • NEXTMOL Lab
  • NEXTMOL Modeling
  • NEXTMOL Modeling
  • Simulation Functions

Simulation Functions

The only available simulation function is GROMACS.

  • Gromacs simulation

Remove Non-adsorbed Molecules Gromacs simulation

Nextmol

Cloud-based molecular modeling and artificial intelligence for computational chemistry.

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