Feature List

This is a hopefully up to date list of the features implemented in the current release version of the code.

If the features are marked in red, they are not yet implemented but are planned for the future. There exist three main categories of not yet implemented features:

  1. Features that are planned but not yet implemented (Planned)

  2. Features that have a high priority but are not yet implemented (Coming Soon)

  3. Features that are in the pipeline but are not yet implemented (In development)

Runners

  1. Molecular Mechanics (MM)

    • Classical Molecular Dynamics (MD)

    • Ring Polymer Molecular Dynamcis (RPMD) - Coming Soon

    • Geometry Optimisation (OPT) - In development

    • Guffcheck - Coming soon

  2. Quantum Mechanics (QM)

    • Classical Molecular Dynamics (MD)

    • Ring Polymer Molecular Dynamcis (RPMD)

  3. Hybrid QM/MM - Planned

    • Classical Molecular Dynamics (MD)

    • Ring Polymer Molecular Dynamcis (RPMD)

Molecular Mechanics (MM)

At the moment the program supports two different types of force fields with some further specializations or extensions:

  1. Guff (General Unified Force Field)

    • full Guff equation

    • Lennard Jones quick routine

    • Buckingham quick routine

    • Morse quick routine

  2. AMBER type force fields

    • standard AMBER force field with (Lennard Jones non-bonded interactions)

    • Buckingham non-bonded interactions

    • Morse non-bonded interactions

Evaluation Scheme

The evaluation of the forces can be performed via the following schemes

  1. Brute Force Evaluation

  2. Cell List Evaluation

  3. Verlet List with Cell List Evaluation - Coming Soon

Long Range Corrections

Following long range corrections are implemented:

  1. Ewald Summation - Planned

  2. Wolf Summation

  3. Reaction Field - Coming Soon

  4. Range separation for non Coulombic interactions - Planned

Special Moltypes

  1. Water - Coming Soon

Quantum Mechanics

At the moment the evaluation of quantum mechanical forces is implemented for the following QM-engines:

  1. DFTB+

  2. Turbomole

  3. PySCF

Molecular Dynamics

Integrators

  1. Velocity Verlet

Thermostats

  1. Langevin Thermostat

  2. Berendsen Thermostat

  3. Velocity Rescaling Thermostat

  4. Nose-Hoover Thermostat

Manostats

  1. Berendsen Manostat

  2. Stochastic Rescaling Manostat

Isotropicity

All calculation schemes of any MD runner can be performed with triclinic cells

  1. Isotropic

  2. Semi-Isotropic

  3. Anisotropic (only cell lengths)

  4. Full Anisotropic (cell lengths and angles)

Constraints

  1. Shake/Rattle

  2. Lincs - Planned

  3. M-Shake - Planned

MPI

At the moment only Ring Polymer Molecular Dynamics (RPMD) is implemented in parallel. Meaning that each ring polymer can be calculated on a different rank, but the calculation of the forces is still performed on a single rank. The only exceptions are the QM-engines, which are called as external programs and can be run in parallel.