What is MAICoS#
MAICoS is the acronym for Molecular Analysis for Interfacial and Confined Systems. It is an object-oriented python toolkit for analysing the structure and dynamics of interfacial and confined fluids from molecular simulations. Combined with MDAnalysis, MAICoS can be used to extract density profiles, dielectric constants, structure factors, or transport properties from trajectories files, including LAMMPS, GROMACS, CHARMM or NAMD data. MAICoS is open source and is released under the GNU general public license v3.0.
MAICoS is a tool for beginners of molecular simulations with no prior Python experience. For these users MAICoS provides a descriptive command line interface. Also experienced users can use the Python API for their day to day analysis or use the provided infrastructure to build their own analysis for interfacial and confined systems.
Keep up to date with MAICoS news by following us on Twitter. If you find an issue, you can report it on Gitlab. You can also join the developer team on Discord to discuss possible improvements and usages of MAICoS.
Currently, MAICoS supports the following analysis modules in alphabetical order:
Module Name |
Description |
|---|---|
DensityCylinder |
Compute cylindrical partial densitiy profiles |
DensityPlanar |
Compute cartesian partial density profiles |
DensitySphere |
Compute spherical partial density profiles |
DielectricCylinder |
Compute cylindrical dielectric profiles |
DielectricPlanar |
Compute planar dielectric profiles |
DielectricSpectrum |
Compute the linear dielectric spectrum |
DielectricSphere |
Compute spherical dielectric profiles |
DipoleAngle |
Compute angle timeseries of dipole moments |
DiporderCylinder |
Compute cylindrical dipolar order parameters |
DiporderPlanar |
Compute planar dipolar order parameters |
RDFDiporder |
Spherical Radial Distribution function between dipoles |
DiporderSphere |
Compute spherical dipolar order parameters |
DiporderStructureFactor |
Structure factor for dipoles |
KineticEnergy |
Compute the timeseries of energies |
PDFCylinder |
Compute cylindrical shell-wise 1D pair distribution functions |
PDFPlanar |
Compute slab-wise planar 2D pair distribution functions |
Saxs |
Compute small angle X-Ray structure factors and scattering intensities (SAXS) |
TemperaturePlanar |
Compute temperature profiles in a cartesian geometry |
VelocityCylinder |
Compute the cartesian velocity profile across a cylinder |
VelocityPlanar |
Compute the velocity profile in a cartesian geometry |