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Universal extensible molecular simulation engine
As defined in NIST reference data for LJ potential: https://www.nist.gov/mml/csd/chemical-informatics-research-group/lennard-jones-fluid-reference-calculations And add corresponding tests in the NIST tests.
A possible way to efficiently translate or rotate a molecule is to bias the displacement using the actual force/torque acting on a molecule (see [this paper](http://scitation.aip.org/content/aip/journal/jcp/69/10/10.1063/1.436415)). The **magnitude** of displacement...
This is easy: just use the functionalities around to build the hybrid move
I have been thinking about this for a while, here is a request for comment (RFC) to shape it a bit more and gather feedback. The implementation of this will...
The following traits should be added: ``` rust trait Energy { // Used in monte-carlo and energy computation fn energy(&mut self, system: &System) -> f64; } trait Forces { //...
This involve several small steps: - [ ] Create a representation of impropers dihedrals in the code - [ ] Add impropers to molecules and in the molecule detection algorithm...