vosegaard / simpson
☆22Updated 5 years ago
Alternatives and similar repositories for simpson:
Users that are interested in simpson are comparing it to the libraries listed below
- A Python library for NMR simulation☆24Updated last year
- A Python module for processing NMR spectra.☆25Updated last month
- Free Objects for Crystallography : Fox / ObjCryst++☆23Updated 7 months ago
- A fast solid-state NMR spectrum simulation and analysis library.☆37Updated last week
- IQmol is an open source molecular editor and visualization package☆102Updated 2 years ago
- A module for working with NMR data in Python☆222Updated last week
- A python module to import NMR data stored in Bruker / TopSpin, TecMag / NTNMR, Magritek / Kea or Chemagnetics / Spinsight format☆34Updated 3 weeks ago
- Debye's scattering equation & other analysis of atomistic models.☆53Updated last year
- Reads Gromacs EDR file to populate a pandas dataframe☆32Updated 5 months ago
- A Python module for scripting with Q-Chem☆14Updated 2 years ago
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆78Updated 7 months ago
- Cassandra is a Monte Carlo package to conduct atomistic simulations.☆43Updated 11 months ago
- VMD plugin for manipulating topology information☆36Updated last week
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆31Updated 8 months ago
- MDAnalysis wrapper around Packmol☆31Updated last year
- A Toolbox for Post-Processing Quantum Chemical Wavefunction Data☆97Updated 3 years ago
- A class for conversion between zmatrices and cartesian coordinates☆33Updated 4 years ago
- a python package for the interfacial analysis of molecular simulations☆84Updated 3 weeks ago
- Toolkit to aid in the analysis of lipid bilayer molecular simulation trajectories.☆24Updated 3 years ago
- ☆10Updated 3 years ago
- ☆16Updated last month
- LiquidDiffract is a GUI program to process experimental X-ray diffraction data of liquids/amorphous solids.☆19Updated 10 months ago
- Feff8L: Open Source theoretical EXAFS fitting standards☆15Updated 4 years ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆17Updated 5 months ago
- Crystal structure container and parsers for structure formats.☆35Updated 5 months ago
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 6 years ago
- GOMC - GPU Optimized Monte Carlo is a parallel molecular simulation code designed for high-performance simulation of large systems☆80Updated 2 weeks ago
- This is a simple script to plot energy profile diagrams using Python and matplotlib.☆158Updated 11 months ago
- Sample molecular simulation workflows using a MoSDeF and community tools☆14Updated 2 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago