conradhuebler / curcumaLinks
Simple small molecular docking and conformation filtering tool.
☆13Updated this week
Alternatives and similar repositories for curcuma
Users that are interested in curcuma are comparing it to the libraries listed below
Sorting:
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 6 months ago
- VeloxChem is a Python-based open source quantum chemistry software developed for computing molecular properties and a variety of spectros…☆46Updated this week
- A wrapper to run xtb inside Gaussian.☆26Updated 5 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆50Updated 3 months ago
- Tight Binding Machine Learning Toolkit☆45Updated 2 months ago
- Python code for learning Molecular Dynamics simulations☆53Updated 5 years ago
- Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamics.☆22Updated this week
- ☆36Updated 2 months ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Updated 6 months ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆52Updated 2 years ago
- code for single-ended and double-ended molecular GSM☆65Updated this week
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated 3 weeks ago
- A Python script for rendering cube files generated by Psi4☆19Updated 10 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆76Updated 8 months ago
- Let's benchmark quantum chemistry packages!☆22Updated 5 years ago
- Simple thin client to interface python scripts with SambVca catalytic pocket fortran calculator.☆26Updated last week
- Python version of the modified Seminario method code☆16Updated 5 years ago
- ☆61Updated 6 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- Gromacs Topology Files for common Ionic Liquids☆22Updated last week
- helPME: an efficient library for particle mesh Ewald☆31Updated 3 years ago
- A Python code to quickly derive ab initio parameterized force fields.☆44Updated 2 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated last week
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆101Updated 2 months ago
- This software package simulates the reduction of graphene oxide and calculates the optical response of the generated sp2 domains☆11Updated 9 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 3 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆113Updated last week
- ☆15Updated 3 months ago
- ☆92Updated 3 months ago