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"☆15Updated 7 months ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 4 years ago
- Automated calculation of cavity in molecular cages☆18Updated this week
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆21Updated 5 years ago
- ☆34Updated last month
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆28Updated 2 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆65Updated this week
- Bottom-up Open-source Coarse-graining Software☆17Updated 5 months ago
- Partial Charge assignment for Molecular Dynamics☆17Updated 5 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆36Updated 3 months ago
- ☆10Updated 5 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆38Updated 9 years ago
- ☆37Updated 3 months ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆16Updated 2 months ago
- ☆27Updated 2 years ago
- Gromacs Implementation of OPLS-AAM Force field☆13Updated 6 years ago
- MLP training for molecular systems☆41Updated last month
- Python library for adaptive QM/MM methods☆26Updated 4 years ago
- tmQM dataset files☆46Updated 5 months ago
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆37Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆25Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆30Updated 2 years ago
- ☆44Updated 4 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- ☆15Updated 4 years ago
- ☆61Updated last month
- QM/MM Study Group☆13Updated 5 years ago
- Quick Reaction Coordinate using Python☆38Updated 6 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆33Updated 6 months ago