jhenin / qwrap
Fast PBC wrapping and unwrapping for VMD
☆23Updated 2 weeks ago
Related projects ⓘ
Alternatives and complementary repositories for qwrap
- Program for robust fitting of bonded Molecular Mechanics parameters☆15Updated 9 years ago
- Spectral Gap Optimization of Parameters☆17Updated 4 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆29Updated last year
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆28Updated 2 months ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated last year
- scripts for analyzing molecular dynamics trajectories using VMD☆37Updated 9 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆31Updated 3 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆23Updated 4 years ago
- A fast solver for large scale MBAR/UWHAM equations☆37Updated 2 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆60Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆39Updated 2 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
- ☆21Updated 2 years ago
- Collective variables by artificial neural networks☆9Updated 2 years ago
- MDAnalysis wrapper around Packmol☆28Updated last year
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆13Updated 2 weeks ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆30Updated last year
- A Python toolkit for the analyis of lipid membrane simulations☆29Updated 5 months ago
- Advanced toolkit for binding free energy calculations☆31Updated last month
- Examples of applications of pymbar to various problems in simulation and experiment☆18Updated 9 years ago
- Set up relative free energy calculations using a common scaffold☆22Updated 2 months ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆11Updated 9 years ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆16Updated 3 weeks ago
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆19Updated 3 years ago
- Gromacs Implementation of OPLS-AAM Force field☆13Updated 6 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆27Updated 4 years ago
- ☆26Updated last month
- Dihedral scanner with wavefront propagation☆31Updated 7 months ago
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆19Updated 5 years ago