conradhuebler / curcuma
Simple small molecular docking and conformation filtering tool.
☆12Updated 2 months ago
Related projects ⓘ
Alternatives and complementary repositories for curcuma
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 3 months ago
- Gromacs topology template generator☆14Updated 3 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆33Updated 3 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆31Updated 6 years ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Tight Binding Machine Learning Toolkit☆35Updated this week
- This software package simulates the reduction of graphene oxide and calculates the optical response of the generated sp2 domains☆9Updated 7 years ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆19Updated 2 years ago
- ☆55Updated 2 weeks ago
- ☆26Updated 2 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆24Updated 10 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆25Updated last month
- Various scripts for quantum chemistry (mainly ORCA)☆13Updated 2 years ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆11Updated 9 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆40Updated last month
- A Python script for rendering cube files generated by Psi4☆16Updated 4 months ago
- Python script for command-line manipulation of molecules☆22Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆48Updated 2 months ago
- Gromacs Topology Files for common Ionic Liquids☆15Updated last week
- Dynamic Radii Adjustment for COntinuum Solvation☆11Updated 8 months ago
- Python code for learning Molecular Dynamics simulations☆52Updated 3 years ago
- stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)☆31Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆29Updated 2 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆29Updated last year
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆29Updated last year
- Program for revealing non-covalent interactions☆32Updated 2 years ago
- Quick Reaction Coordinate using Python☆36Updated 4 months ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆15Updated last year
- code for single-ended and double-ended molecular GSM☆53Updated last year