Eigenstate / psfgenLinks
NAMD's psfgen + Python improvements
☆16Updated 10 months ago
Alternatives and similar repositories for psfgen
Users that are interested in psfgen are comparing it to the libraries listed below
Sorting:
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 3 years 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…☆53Updated last year
- Sire Molecular Simulations Framework☆59Updated this week
- A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM☆48Updated last month
- STORMM: Structure and TOpology Replica Molecular Mechanics☆73Updated last month
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆23Updated last week
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Differentiably evaluate energies using SMIRNOFF force fields☆17Updated 7 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆27Updated 7 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆55Updated this week
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- Package for consistent reporting of relative free energy results☆39Updated last month
- 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
- Useful Collective Variables for OpenMM☆13Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated last month
- COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM☆12Updated last year
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆19Updated 2 weeks ago
- A comprehensive toolkit for predicting free energies☆53Updated 6 months ago
- Partial Charge assignment for Molecular Dynamics☆20Updated 4 months ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 11 months ago
- OpenMM plugin to interface with XTB☆16Updated 5 months ago
- Access to data for workshops and extended tests of MDAnalysis.☆18Updated 9 months ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆45Updated 3 weeks ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Mindless molecule generator in a Python package.☆37Updated 3 weeks ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- ☆37Updated 10 months ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆12Updated 6 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆74Updated this week