What is MAICoS¶
MAICoS stands for Molecular Analysis for Interfacial and Confined Systems. It is an object-oriented Python toolkit for analyzing the structure and dynamics of interfacial and confined fluids from molecular simulations. Combined with MDAnalysis, MAICoS enables the extraction of density profiles, dielectric constants, structure factors, and transport properties from trajectory files generated by LAMMPS, GROMACS, CHARMM, or NAMD simulations. MAICoS is open source and released under the GNU General Public License v3.0.
MAICoS is designed both for beginners in molecular simulations with no prior Python experience— offering a descriptive Command Line Interface (CLI)—and for experienced users who can use the Python API for day-to-day analysis or build their own workflows for interfacial and confined systems.
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Currently, MAICoS supports the following analysis modules (alphabetically):
Module |
Description |
|---|---|
DensityCylinder |
Cylindrical partial density profiles |
DensityPlanar |
Cartesian partial density profiles |
DensitySphere |
Spherical partial density profiles |
DielectricCylinder |
Cylindrical dielectric profiles |
DielectricPlanar |
Planar dielectric profiles |
DielectricSpectrum |
Linear dielectric spectrum |
DielectricSphere |
Spherical dielectric profiles |
DipoleAngle |
Time series of dipole moment angles |
DiporderCylinder |
Cylindrical dipolar order parameters |
DiporderPlanar |
Planar dipolar order parameters |
RDFDiporder |
Spherical radial distribution function between dipoles |
DiporderSphere |
Spherical dipolar order parameters |
DiporderStructureFactor |
Structure factor for dipoles |
KineticEnergy |
Time series of kinetic energies |
PDFCylinder |
Cylindrical shell-wise 1D pair distribution functions |
PDFPlanar |
Slab-wise planar 2D pair distribution functions |
Saxs |
Small-angle X-ray scattering (SAXS): structure factors and scattering intensities |
TemperaturePlanar |
Temperature profiles in a Cartesian geometry |
VelocityCylinder |
Cylindrical velocity profiles |
VelocityPlanar |
Velocity profiles in a Cartesian geometry |