wesbarnett / trappeua
GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications
☆12Updated 2 years ago
Alternatives and similar repositories for trappeua:
Users that are interested in trappeua are comparing it to the libraries listed below
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated last week
- ☆27Updated 2 years ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆30Updated 2 months ago
- Gromacs Topology Files for common Ionic Liquids☆18Updated 2 months ago
- ☆57Updated 2 months ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆16Updated 2 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆32Updated 6 years ago
- Let's benchmark quantum chemistry packages!☆18Updated 4 years ago
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆13Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 6 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆30Updated 5 months ago
- Gromacs topology template generator☆15Updated 3 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆30Updated 2 years ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆30Updated last year
- Physical validation of molecular simulations☆56Updated last week
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆25Updated last year
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- Dihedral scanner with wavefront propagation☆32Updated 9 months ago
- MLP training for molecular systems☆41Updated last month
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆65Updated this week
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 4 years ago
- A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit☆26Updated 9 months ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆45Updated 3 weeks ago
- MDAnalysis wrapper around Packmol☆29Updated last year
- Program for revealing non-covalent interactions☆32Updated 2 years ago
- Quick Reaction Coordinate using Python☆38Updated 6 months ago
- ☆10Updated 5 years ago
- Dynamic Radii Adjustment for COntinuum Solvation☆12Updated this week