osmart / hole2Links
Source code for HOLE program.
☆36Updated last year
Alternatives and similar repositories for hole2
Users that are interested in hole2 are comparing it to the libraries listed below
Sorting:
- Sire Molecular Simulations Framework☆96Updated 2 years ago
- INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems☆65Updated last year
- Analysis of non-covalent interactions in MD trajectories☆63Updated 9 months ago
- LOOS: a lightweight object-oriented structure analysis library☆125Updated this week
- Modeling molecular ensembles with scalable data structures and parallel computing☆36Updated this week
- Create coarse grain Martini input files for Gromacs from (atomistic) pdb files.☆37Updated 2 years ago
- OpenMM plugin to interface with PLUMED☆68Updated 7 months ago
- ☆72Updated this week
- Weighted Ensemble simulation framework in Python☆58Updated last month
- ☆56Updated 2 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆65Updated 4 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆60Updated last year
- (outdated) fork of https://gitlab.com/gromacs/gromacs☆53Updated 2 years ago
- pKa estimates for proteins using an ensemble approach☆29Updated 3 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Simple library for reading trajectory coordinates☆18Updated 9 years ago
- qFit: Automated and unbiased multi-conformer models from X-ray and EM maps.☆45Updated this week
- Quickly generate, start and analyze benchmarks for molecular dynamics simulations.☆80Updated last year
- A comprehensive toolkit for predicting free energies☆56Updated 9 months ago
- ☆25Updated 3 years ago
- An application for configuring and running simulations with OpenMM☆74Updated 2 weeks ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆139Updated 3 weeks ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆84Updated 2 months ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week
- Modeling with limited data☆59Updated 3 months ago
- Density based object completion over PBC.☆30Updated 10 months ago
- STORMM: Structure and TOpology Replica Molecular Mechanics☆80Updated 3 weeks ago
- Physical validation of molecular simulations☆57Updated this week
- A Python toolkit for the analyis of lipid membrane simulations☆32Updated 2 months ago
- The pDynamo molecular modeling and simulation program☆40Updated 3 months ago