ajd98 / molecularvolume
Utilities for molecular volume calculation
☆10Updated 6 years ago
Alternatives and similar repositories for molecularvolume:
Users that are interested in molecularvolume are comparing it to the libraries listed below
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 11 months ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- Automated calculation of cavity in molecular cages☆19Updated last month
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆33Updated 6 years ago
- Python library for adaptive QM/MM methods☆29Updated 5 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆21Updated 5 months ago
- Partial Charge assignment for Molecular Dynamics☆19Updated 2 months ago
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆10Updated last year
- ☆27Updated 3 years ago
- Example to fit parameters and run CG simulations using TorchMD and Schnet☆45Updated 3 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- Repository of the data for PLUMED Masterclass 22.3☆13Updated 10 months ago
- scripts for analyzing molecular dynamics trajectories using VMD☆38Updated 9 years ago
- MDAnalysis wrapper around Packmol☆31Updated 2 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- MLP training for molecular systems☆46Updated 2 weeks ago
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- ☆10Updated 5 years ago
- tmQM dataset files☆53Updated last month
- Supporting data for the manuscript "Deep learning the slow modes for rare events sampling"☆20Updated 11 months ago
- Spectral Gap Optimization of Parameters☆17Updated 5 years ago
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆13Updated 2 years ago
- Using supervised machine learning to build collective variables for accelerated sampling☆28Updated 6 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆51Updated 9 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆70Updated this week
- ☆18Updated last month
- Gromacs Topology Files for common Ionic Liquids☆20Updated 5 months ago
- Quick Reaction Coordinate using Python☆38Updated 10 months ago