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:
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years 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 4 months ago
- ☆65Updated 3 months ago
- Set up relative free energy calculations using a common scaffold☆24Updated 2 months ago
- ☆39Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated 2 weeks ago
- OpenMM plugin to interface with PLUMED☆68Updated 7 months ago
- Repository for the 2024 OpenFE industry benchmark efforts☆25Updated 3 weeks ago
- A fast solver for large scale MBAR/UWHAM equations☆40Updated last year
- Standalone charge assignment from Espaloma framework.☆41Updated 2 weeks ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- A repository containing the build steps for the ccpbiosim workshop on QM/MM☆67Updated last week
- Martini 3 small molecule database☆66Updated 3 weeks ago
- ☆30Updated 2 months ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 3 years ago
- Enhanced sampling methods for molecular dynamics simulations☆39Updated 2 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated 2 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆101Updated last year
- Different run and analysis scripts as described in the research guides.☆13Updated 3 years ago
- ☆10Updated 5 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆38Updated 4 years ago
- Temperature generator for Replica Exchange MD simulations☆29Updated 2 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆78Updated 2 weeks ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 months ago
- ☆22Updated 4 months ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆41Updated last month
- Q6 Repository -- EVB, FEP and LIE simulator.☆34Updated last year
- Python code for generating Boresch restraints from MD simulations☆22Updated last week