conda-forge / ambertools-feedstockLinks
A conda-smithy repository for ambertools.
☆11Updated 10 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 last year
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Updated last year
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆32Updated last year
- Advanced toolkit for binding free energy calculations☆34Updated 4 months ago
- A comprehensive toolkit for predicting free energies☆58Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 7 months ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆64Updated 3 weeks ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated 3 months ago
- pKa estimates for proteins using an ensemble approach☆29Updated 6 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆65Updated last year
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 7 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- ☆65Updated 5 months ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆35Updated 2 years ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Updated 3 years ago
- ☆41Updated last year
- Package for consistent reporting of relative free energy results☆41Updated this week
- Density based object completion over PBC.☆30Updated last year
- This package contains tools for setting up hybrid-topology FE calculations☆33Updated last week
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆58Updated last week
- Given an RDKit molecule that does not sanitise, correct it until it does☆43Updated last year
- PyRod - Tracing water molecules in molecular dynamics simulations☆55Updated 2 months ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆31Updated last week
- ☆22Updated 3 years ago