CCQC / janus
Python library for adaptive QM/MM methods
☆28Updated 5 years ago
Alternatives and similar repositories for janus:
Users that are interested in janus are comparing it to the libraries listed below
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆31Updated 5 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆44Updated 4 years ago
- Temperature generator for Replica Exchange MD simulations☆27Updated 2 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆67Updated last week
- Scripts to interface TorchANI NNP with NAMD☆30Updated last year
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 4 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated last year
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆42Updated 4 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆97Updated 8 months ago
- ☆10Updated 5 years ago
- ☆26Updated 2 weeks ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- OpenMM plugin to define forces with neural networks☆32Updated 5 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆66Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆66Updated 2 weeks ago
- Advanced toolkit for binding free energy calculations☆32Updated 2 months ago
- Poltype 2: Automated Parameterization for AMOEBA☆44Updated this week
- scripts for analyzing molecular dynamics trajectories using VMD☆38Updated 9 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- A fast solver for large scale MBAR/UWHAM equations☆38Updated 6 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 10 months ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆31Updated last year
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 3 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- Automatic Mutual Information Noise Omission☆14Updated 5 months ago
- ☆41Updated last month
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆35Updated 3 years ago