patrickfuchs / buildH
Build hydrogen atoms from united-atom molecular dynamics of lipids and calculate the order parameters.
☆14Updated last year
Related projects ⓘ
Alternatives and complementary repositories for buildH
- A Python toolkit for the analyis of lipid membrane simulations☆29Updated 5 months ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆31Updated 3 years ago
- Physical validation of molecular simulations☆55Updated this week
- MDAnalysis tool to calculate membrane curvature.☆29Updated 3 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆46Updated 4 months ago
- The MDAnalysis Toolkits Registry☆17Updated this week
- Dihedral scanner with wavefront propagation☆31Updated 7 months ago
- Main code repository for FATSLiM☆21Updated 2 years ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆13Updated 2 weeks ago
- A command line application to launch molecular dynamics simulations with OpenMM☆39Updated 2 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆60Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆29Updated last year
- Analyse Rotational Diffusion Tensor from MD Simulations☆16Updated 3 weeks ago
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Updated 4 years ago
- Package for consistent reporting of relative free energy results☆37Updated 5 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆29Updated 2 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆24Updated this week
- Advanced toolkit for binding free energy calculations☆31Updated last month
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆55Updated this week
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 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…☆51Updated 6 months ago
- ☆57Updated this week
- Repository for Chemical Perception Sampling Tools☆19Updated 3 months ago
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆19Updated 6 years ago
- Automatic detection of equilibrated regions of molecular simulations☆17Updated 7 years ago
- An automated framework for generating optimized partial charges for molecules☆32Updated this week
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆27Updated 4 years ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆22Updated 3 years ago
- ☆11Updated 6 months ago
- Calculation of water/solvent partition coefficients with Gromacs.☆25Updated last month