vinayak2019 / chemistry_python_introLinks
The files used for the introductory python for chemistry worshop
☆10Updated 2 years ago
Alternatives and similar repositories for chemistry_python_intro
Users that are interested in chemistry_python_intro are comparing it to the libraries listed below
Sorting:
- Running a molecular simulation with the polarizable force field in LAMMPS☆20Updated 3 years ago
- Molecular simulation toolkit☆19Updated 4 months ago
- ☆28Updated 3 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆21Updated 7 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆46Updated 2 weeks ago
- Repository for material from the 2020 MC/MD Summer Workshop☆14Updated last year
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆15Updated 10 years ago
- ☆13Updated 2 years ago
- Python script for command-line manipulation of molecules☆22Updated 2 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆36Updated 7 years ago
- ☆46Updated 5 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆17Updated 4 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- Gromacs topology template generator☆15Updated 4 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…☆51Updated 3 months ago
- This is the repository corresponding to the TS-tools project.☆25Updated 5 months ago
- sTDA-xTB Hamiltonian for ground state☆23Updated 3 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- Polarisable force field for ionic liquids☆16Updated last month
- A Python package to compute and analyze transport properties.☆16Updated 6 months ago
- ☆15Updated 3 years ago
- MLP training for molecular systems☆56Updated 3 weeks ago
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆33Updated 2 years ago
- Gromacs Implementation of OPLS-AAM Force field☆15Updated 7 years ago
- ☆30Updated 3 years ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆55Updated 3 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated 2 weeks ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form☆13Updated 7 years ago