RowleyGroup / NNP-MMLinks
Scripts to interface TorchANI NNP with NAMD
☆32Updated 2 years ago
Alternatives and similar repositories for NNP-MM
Users that are interested in NNP-MM are comparing it to the libraries listed below
Sorting:
- Set up relative free energy calculations using a common scaffold☆24Updated 3 weeks ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 2 months ago
- ☆65Updated last month
- Best practice document for alchemical free energy calculations going to livecoms journal☆76Updated last week
- Temperature generator for Replica Exchange MD simulations☆29Updated 2 years ago
- OpenMM plugin to interface with PLUMED☆68Updated 6 months ago
- Workshop teaching QMMM using Amber☆66Updated last month
- ☆30Updated last month
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 10 years ago
- Enhanced sampling methods for molecular dynamics simulations☆38Updated 2 years ago
- A fast solver for large scale MBAR/UWHAM equations☆39Updated last year
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- Martini 3 small molecule database☆64Updated last month
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆40Updated last week
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- ☆39Updated last year
- Q6 Repository -- EVB, FEP and LIE simulator.☆34Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last month
- 📐 Symmetry-corrected RMSD in Python☆102Updated last week
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆37Updated 3 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- ☆22Updated 2 months ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆25Updated 5 years ago
- ☆44Updated 3 years ago
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆15Updated 2 years ago
- ☆56Updated 2 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated last month