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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
  • 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
    • Frequently Asked Questions
NEXTMOL Modeling
  • NEXTMOL BUILDER
  • NEXTMOL Lab
  • NEXTMOL Modeling
  • NEXTMOL Modeling
  • Post Processing functions

Post Processing functions

These functions are used to extract properties from simulation data and must always follow a Simulation node.

  • Aggregation Analysis

  • Calculate SMD PMF

  • Extract Trajectory Snapshots

  • Glass Transition Temperature

  • Interfacial Tension

  • Radius of Gyration

  • Self Diffusivity

  • Molecular Solubility Parameters

  • Adsorption on Surface

  • Calculate Averages

  • Diffusion Coefficient

  • Solvent Accesible Surface Area

Gromacs simulation Adsorption on Surface

Nextmol

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

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