Eigenstate / psfgenLinks
NAMD's psfgen + Python improvements
☆16Updated last year
Alternatives and similar repositories for psfgen
Users that are interested in psfgen are comparing it to the libraries listed below
Sorting:
- COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM☆12Updated 2 weeks ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆75Updated this week
- GraphVAMPnets combines graph neural networks with variational approach for Markovian process (VAMP) theory to identify the slow collectiv…☆12Updated last year
- Force Distribution Analysis (FDA) for GROMACS☆34Updated last year
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆23Updated last year
- 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…☆53Updated last year
- Enhanced sampling methods for molecular dynamics simulations☆38Updated 2 years ago
- Partial Charge assignment for Molecular Dynamics☆21Updated last month
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆15Updated 6 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated last week
- Source code and input files associated to the paper "Targeted free energy perturbation revisited: Accurate free energies from mapped refe…☆13Updated 3 years ago
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆30Updated 11 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- STORMM: Structure and TOpology Replica Molecular Mechanics☆79Updated 3 months ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 4 years ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆29Updated last week
- pKa estimates for proteins using an ensemble approach☆29Updated last month
- Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.☆37Updated 2 years ago
- Public domain forcefields for viparr☆18Updated 3 years ago
- Adding hydrogens to molecular models☆48Updated 10 months ago
- Constant pH simulation with OpenMM☆13Updated 5 months ago
- ☆38Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 2 months ago
- Package for consistent reporting of relative free energy results☆39Updated this week
- OpenMM plugin to interface with XTB☆16Updated 6 months ago
- OpenMM plugin to interface with PLUMED☆67Updated 6 months ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆14Updated this week
- OpenFF NAGL☆17Updated 2 weeks ago