usnistgov / pyPRISM
A framework for conducting polymer reference interaction site model (PRISM) calculations
☆42Updated 3 years ago
Alternatives and similar repositories for pyPRISM:
Users that are interested in pyPRISM are comparing it to the libraries listed below
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 8 months ago
- MDAnalysis wrapper around Packmol☆31Updated last year
- ☆58Updated last week
- Flexible storage of chemical topology for molecular simulation☆58Updated this week
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated last year
- A python utility to convert between XYZ and Z-matrix geometries.☆41Updated 2 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 5 months ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- Molecular structure optimizer☆117Updated 2 years ago
- a python package for the interfacial analysis of molecular simulations☆84Updated 2 weeks ago
- An interactive structure viewer alongside its simulated diffraction pattern☆18Updated last month
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids☆33Updated 2 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆34Updated 9 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 8 months ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- Quick Reaction Coordinate using Python☆38Updated 9 months ago
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆66Updated 4 months ago
- Python wrapper for packmol molecule packing program☆11Updated 9 years ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆17Updated 5 months ago
- Dihedral scanner with wavefront propagation☆33Updated last year
- ☆67Updated 2 weeks ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- python simulation interface for molecular modeling☆87Updated 2 years ago
- ☆20Updated this week
- A Python code to quickly derive ab initio parameterized force fields.☆41Updated last year
- Code to compute Onsager transport coefficients from molecular dynamics simulations using mean-square displacements.☆24Updated 3 years ago
- LigParGen python package version 2.3 (beta)☆13Updated 4 months ago
- The course materials for "Machine Learning in Chemistry 101"☆76Updated 4 years ago
- An ecosystem for digital reticular chemistry☆47Updated 7 months ago