charnley / rmsdLinks
Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
☆543Updated 2 months ago
Alternatives and similar repositories for rmsd
Users that are interested in rmsd are comparing it to the libraries listed below
Sorting:
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆362Updated this week
- An open library for the analysis of molecular dynamics trajectories☆668Updated this week
- PDBFixer fixes problems in PDB files☆586Updated 2 weeks ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆295Updated last week
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆318Updated last year
- A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.☆327Updated 4 years ago
- End-To-End Molecular Dynamics (MD) Engine using PyTorch☆661Updated 8 months ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆325Updated this week
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆271Updated 2 months ago
- Parameter/topology editor and molecular simulator☆438Updated last month
- OpenMM plugin to define forces with neural networks☆206Updated 7 months ago
- macromolecular crystallography library and utilities☆292Updated last week
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆392Updated last year
- Interaction Fingerprints for protein-ligand complexes and more☆445Updated last month
- TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentia…☆517Updated this week
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Adasme …☆591Updated 3 months ago
- Python-centric Cookiecutter for Molecular Computational Chemistry Packages☆437Updated last month
- Converts an xyz file to an RDKit mol object☆277Updated 8 months ago
- HTMD: Programming Environment for Molecular Discovery☆268Updated 3 months ago
- Python interface of cpptraj☆183Updated 8 months ago
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆273Updated 3 months ago
- Tutorials to learn how to work with the RDKit☆299Updated 2 years ago
- Visual Interactive Analysis of Molecular Dynamics☆307Updated this week
- OFFICIAL: AnteChamber PYthon Parser interfacE☆236Updated 4 months ago
- Collective variables library for molecular simulation and analysis programs☆231Updated last week
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆246Updated 3 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆187Updated 2 years ago
- ANI-1 neural net potential with python interface (ASE)☆224Updated last year
- A Python Package for Protein Dynamics Analysis☆506Updated last month
- the simple alchemistry library☆220Updated last month