- simple Lennard-Jones systems,
- molecular systems with bond, angle, and torsion potentials,
- confined flow systems, eg., Couette and Poiseuille flows,
- charged systems using shifted force,
- and more ...
At the Octave prompt simply use the command
>> pkg install "https://github.com/jesperschmidthansen/molsim/archive/refs/tags/v<version>.tar.gz"
where <version> is the version number.
Checkout the project example folderI encourage anyone who uses or plans to use molsim to submit problematic issues - this includes issues regarding the documentation. I also welcome contributions to the code for the project, whether it is core features or post simulation data analysis programs.
John Donoghue for the post_install.m script. Octave now supports object oriented programming. molsim is under complete reconstructed to benefit from this. Matlab compatibility is not a priority.- Feature: Barostate
- Feature: Standard run time sample classes
- Feature: Electrostatic interactions using the Wolf scheme
- Feature: A set of molecular and atomic configurations
- Feature: Molecular class for infrastructure (contained in molsim class)
- Feature: DPD support (initiated)
- Feature: A doc/ directory (initially just a reference to examples/ directory?)
- Revision: Class properties access. Should these be different from public?
- Revision: Define class constants with correct properties (Constant=true)
- Revision: All classes should have a disp method
- Revision: Consider whether methods should have specified properties
- Revision: Naming conventions (at the moment none)
- Revision: ms_molconfig is a mess...
- Revision: Thermostating is hand-held at the moment, should be fixed