search

rinikerlab / Ensembler

Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method development or to deepen understanding of a broad spectrum of modeling methods, from basic sampling techniques to enhanced sampling and free energy calculations. It is easy to install, fast, increases shareability, comparability, and reproducibility of scientific code developments.
https://rinikerlab.github.io/Ensembler/index.html
MIT License
50 stars 9 forks source link

Problem with nDim with 2D potentials #9

Closed linkerst closed 4 years ago

linkerst commented 4 years ago

Using a 2D potential currently creates in error in the ##set dim part of basic_systems. This is due to the sympy representation of potential.nDim. Fix when sympy variables or corresponding valuesare used.

RiesBen commented 4 years ago

I fixed the issue by generating a constants dict for all potential, which is a good solution, as this is needed for the sympy implementation style. And I would like in future to use this more.

Checkout the new Bas_simulations.ipynb - it contains a simple 2D case

see commit: #2

RiesBen commented 4 years ago

@linkerst: Please Test Langevine with the 2d Simulations in BasicSimulations