Gernot Bauer
Gernot Bauer
Hi there and thanks for the nice library. I am using hyperdual numbers in a research code written in fortran but I'd like to switch to rust. I was wondering...
I have a crate in which I define a `PyClass`. This `PyClass` I want to use in a different crate from which I want to build a wheel using maturin....
Currently, the center of mass computation does not check if all particles of a molecule are adjacent, or if some particles are wrapped into the simulation cell. If a molecule...
There are various free energy methods that utilize scaling of intermolecular interactions. For example one can compute the chemical potential by inserting an additional particle/molecule into the system. This insertion...
There are a lot of force fields that represent molecules as semi-flexible or even rigid. To have that functionality in a simulation, constraints have to be introduced. The complexity that...
Currently, we check the distance between interaction sites versus the cutoff. ```rust let r = system.cell().distance(posi, posj); if r >= self.cutoff { 0.0 } else { // compute potential /...
We should build tests for the systems/states for the [NIST Simulation Benchmarks](https://www.nist.gov/programs-projects/nist-standard-reference-simulation-website). These tests should include evaluations of single configurations - [ ] LJ reference calculations for system energy and...
To sample intramolecular configurations of molecules, we should implement a "regrowth" or "rebuild" move for Monte Carlo Simulations. Within the move, an interaction site of a molecule is randomly chosen...
It would be very convenient to have combining rules. For example, specify in the input: ``` toml [input] version = 1 [[pairs]] atoms = ["A", "A"] lj = {sigma =...
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...