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:
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆15Updated 6 years ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Updated 4 months ago
- pKa estimates for proteins using an ensemble approach☆29Updated 6 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆81Updated this week
- Source code for HOLE program.☆37Updated last year
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆58Updated last week
- Partial Charge assignment for Molecular Dynamics☆23Updated last month
- COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM☆15Updated last week
- Enhanced sampling methods for molecular dynamics simulations☆42Updated 3 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆27Updated 5 years ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆16Updated this week
- 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
- OpenMM plugin to interface with XTB☆19Updated 2 months ago
- Adding hydrogens to molecular models☆54Updated 2 months ago
- OpenMM plugin to interface with PLUMED☆74Updated 2 weeks ago
- Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.☆39Updated 3 years ago
- STORMM: Structure and TOpology Replica Molecular Mechanics☆82Updated 4 months ago
- ☆42Updated last year
- Force Fields☆66Updated last year
- ☆12Updated last year
- Package for consistent reporting of relative free energy results☆41Updated last week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU appr…☆16Updated last year
- GraphVAMPnets combines graph neural networks with variational approach for Markovian process (VAMP) theory to identify the slow collectiv…☆12Updated last year
- Public domain forcefields for viparr☆18Updated 3 years ago
- Constant pH simulation with OpenMM☆16Updated 10 months ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆42Updated 4 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated 2 years ago