spiwokv / anncolvarLinks
Collective variables by artificial neural networks
☆9Updated 3 years ago
Alternatives and similar repositories for anncolvar
Users that are interested in anncolvar are comparing it to the libraries listed below
Sorting:
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- ☆37Updated 10 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆48Updated 4 years ago
- ☆13Updated 2 weeks ago
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 6 years ago
- Robust Equilibration Detection☆23Updated 3 months ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆40Updated last week
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- A fast solver for large scale MBAR/UWHAM equations☆39Updated 10 months ago
- ☆65Updated last week
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- OpenMM plugin to interface with PLUMED☆68Updated 5 months ago
- Set up relative free energy calculations using a common scaffold☆24Updated 3 months ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago
- Package for consistent reporting of relative free energy results☆39Updated last month
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated last month
- Repository of the data for PLUMED Masterclass 22.3☆14Updated last year
- A package for all physics based/related models☆53Updated 10 months ago
- MLP training for molecular systems☆49Updated this week
- Examples of applications of pymbar to various problems in simulation and experiment☆22Updated 10 years ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated 2 weeks ago
- ☆22Updated last month
- Spectral Gap Optimization of Parameters☆18Updated 5 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated 9 months ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆44Updated 3 months ago
- ☆29Updated last year
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago