fmaschietto / mdigestLinks
☆33Updated 10 months ago
Alternatives and similar repositories for mdigest
Users that are interested in mdigest are comparing it to the libraries listed below
Sorting:
- Random Acceleration Molecular Dynamics in GROMACS☆39Updated last year
- ☆68Updated last year
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated 7 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆83Updated last month
- The public versio☆61Updated 2 years ago
- ☆67Updated 2 years ago
- ☆56Updated 2 years ago
- Fully automated high-throughput MD pipeline☆67Updated this week
- Force Fields☆64Updated 6 months ago
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆50Updated 2 months ago
- A python module to plot secondary structure schemes☆25Updated last year
- ☆28Updated last year
- ☆14Updated 8 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆52Updated 3 months ago
- Analysis of non-covalent interactions in MD trajectories☆60Updated 7 months ago
- Simple protein-ligand complex simulation with OpenMM☆87Updated last year
- ☆38Updated 11 months ago
- Open-source tool to generate 3D-ready small molecules for virtual screening☆62Updated 2 weeks ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆70Updated 7 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆57Updated 2 weeks ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆30Updated 3 years ago
- ☆69Updated 2 months ago
- Convert coarse-grained protein structure to all-atom model☆42Updated 2 months ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆19Updated 3 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆20Updated last year
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- EnzyHTP is a python library that automates the complete life-cycle of enzyme modeling☆27Updated this week
- MDANCE is a flexible n-ary clustering package for all applications.☆70Updated last month
- ☆25Updated last year