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Python library for raspa3 (a classical simulation package)

copied from cf-post-staging / raspalib

Installers

  • osx-64 v3.0.9
  • linux-64 v3.0.9
  • osx-arm64 v3.0.9
  • win-64 v3.0.9
  • linux-ppc64le v3.0.9
  • linux-aarch64 v3.0.9

conda install

To install this package run one of the following:
conda install conda-forge::raspalib

Description

RASPA is a software package for simulating adsorption and diffusion of molecules in flexible nanoporous materials. The code implements the latest state-of-the-art algorithms for Molecular Dynamics and Monte Carlo in various ensembles including symplectic/measure-preserving integrators, Ewald summation, Configurational-Bias Monte Carlo, Continuous Fractional Component Monte Carlo, and Reactive Monte Carlo.


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