VicenteMartiCentelles / CageCavityCalcLinks
Automated calculation of cavity in molecular cages
☆20Updated 3 months ago
Alternatives and similar repositories for CageCavityCalc
Users that are interested in CageCavityCalc are comparing it to the libraries listed below
Sorting:
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆12Updated last year
- Python package for efficient analysis of HILLS files generated by Plumed metadynamics simulations. Inspired by the Metadynminer package f…☆18Updated 7 months ago
- MLP training for molecular systems☆49Updated last week
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 6 years ago
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆40Updated 2 years ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated last year
- Repository of the data for PLUMED Masterclass 22.3☆13Updated 11 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- ☆11Updated last year
- A lightweight script to make vector images of molecules☆12Updated this week
- Graph-Based Force Fields Model to parameterize Force Fields by Graph Attention Networks☆9Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆36Updated 11 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆52Updated 11 months ago
- ☆25Updated last week
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 3 years ago
- Robust Equilibration Detection☆22Updated 2 months ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- ☆17Updated 8 months ago
- OpenMM plugin for simulating electrochemical systems☆20Updated 9 months ago
- ☆24Updated 8 months ago
- Partial Charge assignment for Molecular Dynamics☆20Updated 4 months ago
- ☆27Updated 3 years ago
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- This is the repository corresponding to the TS-tools project.☆23Updated 2 months ago
- 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
- An Integrated VMD Graphical User Interface for Molecular Packing☆22Updated 5 months ago
- ☆17Updated last week
- ☆14Updated 2 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆38Updated 10 years ago