RowleyGroup / NNP-MMLinks
Scripts to interface TorchANI NNP with NAMD
☆30Updated last year
Alternatives and similar repositories for NNP-MM
Users that are interested in NNP-MM are comparing it to the libraries listed below
Sorting:
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆45Updated 4 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Set up relative free energy calculations using a common scaffold☆23Updated last month
- ☆65Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆69Updated 2 weeks ago
- 📐 Symmetry-corrected RMSD in Python☆98Updated 3 weeks ago
- Accurate prediction of protein pKa with representation learning☆44Updated 3 months ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆42Updated 3 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆68Updated last year
- ☆28Updated 2 weeks ago
- ☆43Updated 3 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated 5 years ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- A fast solver for large scale MBAR/UWHAM equations☆39Updated 8 months ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆34Updated last year
- Best practice document for alchemical free energy calculations going to livecoms journal☆73Updated 3 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- ☆10Updated 5 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆38Updated 10 years ago
- ☆54Updated 2 years ago
- Random Acceleration Molecular Dynamics in GROMACS☆37Updated 10 months ago
- Martini 3 small-molecule database☆60Updated 9 months ago
- The public versio☆54Updated last year
- Python code for generating Boresch restraints from MD simulations☆21Updated 2 years ago
- Robust Equilibration Detection☆22Updated last month