sergio-marti / qm3Links
QMCube: An all-purpose suite for multiscale QM/MM calculations
☆13Updated 9 months ago
Alternatives and similar repositories for qm3
Users that are interested in qm3 are comparing it to the libraries listed below
Sorting:
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years ago
- Adaptive string method implementation in AmberTools23 and Amber22☆13Updated 8 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Dihedral scanner with wavefront propagation☆34Updated 4 months ago
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 10 years ago
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 7 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆34Updated last year
- Automated calculation of cavity in molecular cages☆21Updated 6 months ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆25Updated 5 years ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆14Updated last week
- Package for consistent reporting of relative free energy results☆39Updated last week
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 2 months ago
- Enhanced sampling methods for molecular dynamics simulations☆38Updated 2 years ago
- Fast PBC wrapping and unwrapping for VMD☆23Updated 9 months ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆14Updated 9 years ago
- Quick Reaction Coordinate using Python☆39Updated last year
- User Guide for MDAnalysis☆27Updated this week
- The pDynamo molecular modeling and simulation program☆38Updated 2 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 9 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last month
- Temperature generator for Replica Exchange MD simulations☆29Updated 2 years ago
- Set up relative free energy calculations using a common scaffold☆24Updated 3 weeks ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated last month
- Absolute solvation free energy calculations with OpenFF and OpenMM☆23Updated 9 months ago
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆22Updated 5 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- Various scripts for quantum chemistry (mainly ORCA)☆14Updated 7 months ago
- Python library for adaptive QM/MM methods☆28Updated 5 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated last week