jhenin / qwrapLinks
Fast PBC wrapping and unwrapping for VMD
☆23Updated 7 months ago
Alternatives and similar repositories for qwrap
Users that are interested in qwrap are comparing it to the libraries listed below
Sorting:
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- A fast solver for large scale MBAR/UWHAM equations☆39Updated 10 months ago
- Program for robust fitting of bonded Molecular Mechanics parameters☆15Updated 10 years ago
- OpenMM plugin to interface with PLUMED☆67Updated 4 months ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆29Updated 10 months ago
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 2 years ago
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated 11 months ago
- Best Practices article intended for LiveCoMS☆41Updated 5 years ago
- Spectral Gap Optimization of Parameters☆18Updated 5 years ago
- Automatic MARTINI parametrization of small organic molecules☆66Updated last month
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.☆36Updated 2 years ago
- Dihedral scanner with wavefront propagation☆34Updated 2 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated this week
- User Guide for MDAnalysis☆27Updated 2 months ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆21Updated 3 years ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 4 years ago
- Robust Equilibration Detection☆22Updated 2 months ago
- Advanced toolkit for binding free energy calculations☆32Updated 3 weeks ago
- Rigid Body Dynamics with OpenMM☆12Updated 7 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆22Updated 10 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆13Updated 9 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Copernicus☆17Updated 7 years ago
- Physical validation of molecular simulations☆56Updated this week
- Set up relative free energy calculations using a common scaffold☆24Updated 2 months ago