conda-forge / ambertools-feedstock
A conda-smithy repository for ambertools.
☆8Updated last month
Related projects: ⓘ
- pKa estimates for proteins using an ensemble approach☆25Updated last month
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 5 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆24Updated last month
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆14Updated 6 years ago
- Cloud-based Drug Binding Structure Prediction☆29Updated last week
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆24Updated 4 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆39Updated 2 years ago
- ☆35Updated last month
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆17Updated last year
- The OpenMM Cookbook and Tutorials☆37Updated 8 months ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆23Updated 11 months ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated 4 months ago
- Sire Molecular Simulations Framework☆39Updated last week
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆27Updated 7 months ago
- volume calculation and segmentation☆26Updated 4 months ago
- A collections of scripts for working molecular dynamics simulations☆36Updated 3 months ago
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆19Updated 3 months ago
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆27Updated last week
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆32Updated last month
- A comprehensive toolkit for predicting free energies☆49Updated 3 weeks ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆30Updated this week
- ☆19Updated 2 weeks ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆26Updated 4 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆11Updated 5 years ago
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆30Updated last week
- ChEMBL Similarity Search☆16Updated 3 years ago
- 3D-CNN based water position prediction method☆9Updated 9 months ago
- Materials from the (virtual) 2021 RDKit UGM☆39Updated 2 years ago
- ☆12Updated 9 months ago