conda-forge / ambertools-feedstockLinks
A conda-smithy repository for ambertools.
☆11Updated 9 months ago
Alternatives and similar repositories for ambertools-feedstock
Users that are interested in ambertools-feedstock are comparing it to the libraries listed below
Sorting:
- Analysis of non-covalent interactions in MD trajectories☆65Updated 11 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- A comprehensive toolkit for predicting free energies☆58Updated 11 months ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 6 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- Advanced toolkit for binding free energy calculations☆33Updated 3 months ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆62Updated 2 weeks ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated 2 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆35Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 5 months ago
- pKa estimates for proteins using an ensemble approach☆29Updated 4 months ago
- ☆22Updated 3 years ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 6 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- ☆65Updated 4 months ago
- ☆39Updated last year
- Computational Chemistry Workflows☆56Updated 3 years ago
- Package for consistent reporting of relative free energy results☆40Updated last month
- A collections of scripts for working molecular dynamics simulations☆44Updated 4 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated 2 months ago
- This package contains tools for setting up hybrid-topology FE calculations☆32Updated last week
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆40Updated 4 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆31Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆63Updated last year
- The pDynamo molecular modeling and simulation program☆42Updated 2 weeks ago
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year