MolSSI-Education / periodic-tableLinks
☆11Updated last month
Alternatives and similar repositories for periodic-table
Users that are interested in periodic-table are comparing it to the libraries listed below
Sorting:
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Extended conductor-like polarizable continuum solvation model☆20Updated 3 months ago
- ☆14Updated 10 months ago
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆23Updated last year
- Package for consistent reporting of relative free energy results☆39Updated last week
- Repository for Chemical Perception Sampling Tools☆20Updated 10 months ago
- Various scripts for quantum chemistry (mainly ORCA)☆14Updated 4 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆22Updated 7 months ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆53Updated last year
- ☆60Updated 2 months ago
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Updated 3 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated 2 years ago
- ☆17Updated 8 months ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 4 years ago
- ☆19Updated 3 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆36Updated 3 weeks ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆28Updated last year
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆15Updated 4 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆25Updated last year
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis