JMorado / ParaMolLinks
A Package for Parametrization of Molecular Mechanics Force Fields
☆32Updated 2 years ago
Alternatives and similar repositories for ParaMol
Users that are interested in ParaMol are comparing it to the libraries listed below
Sorting:
- MLP training for molecular systems☆49Updated this week
- Automated calculation of cavity in molecular cages☆20Updated 3 months ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 6 years ago
- Advanced toolkit for binding free energy calculations☆32Updated this week
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆69Updated this week
- ☆27Updated 3 years ago
- This is the repository corresponding to the TS-tools project.☆23Updated 2 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- ☆10Updated 5 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated 2 years ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- An automated framework for generating optimized partial charges for molecules☆38Updated last month
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆73Updated this week
- ☆24Updated 8 months ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆33Updated 6 years ago
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆9Updated last year
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- OpenMM plugin for simulating electrochemical systems☆19Updated 9 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆22Updated 7 months ago
- ☆60Updated 2 months ago
- Partial Charge assignment for Molecular Dynamics☆20Updated 3 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Robust Equilibration Detection☆22Updated last month
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- ☆25Updated this week