llnl / ddcMDLinks
A fully GPU-accelerated molecular dynamics program for the Martini force field
☆35Updated 2 years ago
Alternatives and similar repositories for ddcMD
Users that are interested in ddcMD are comparing it to the libraries listed below
Sorting:
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated last year
- Physical validation of molecular simulations☆57Updated 2 months ago
- ☆11Updated 10 months ago
- The MDAnalysis Toolkits Registry☆19Updated this week
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆57Updated this week
- OpenMM plugin to interface with PLUMED☆72Updated last month
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Updated last year
- A Python toolkit for the analyis of lipid membrane simulations☆33Updated last month
- Enhanced sampling methods for molecular dynamics simulations☆41Updated 3 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆64Updated 3 weeks ago
- STORMM: Structure and TOpology Replica Molecular Mechanics☆82Updated 3 months ago
- A fast solver for large scale MBAR/UWHAM equations☆40Updated last year
- Robust Equilibration Detection☆26Updated 3 months ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆55Updated last year
- Source, test set, and document for Molecular Dynamics software, GENESIS.☆39Updated last month
- Fast PBC wrapping and unwrapping for VMD☆23Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- A comprehensive toolkit for predicting free energies☆58Updated 11 months ago
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆100Updated 5 months ago
- Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.☆38Updated 3 years ago
- Rigid Body Dynamics with OpenMM☆12Updated 7 years ago
- OpenMM plugin to interface with XTB☆19Updated last month
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆41Updated 4 years ago
- A stripped-down set of just antechamber, sqm, and tleap.☆33Updated 4 years ago
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆56Updated this week
- An example of how to write a plugin for OpenMM☆31Updated last year
- Tinker-GPU: Next Generation of Tinker with GPU Support☆55Updated last week
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆71Updated 3 weeks ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆80Updated last week