rinikerlab / PyGromosTools
This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.
☆16Updated last year
Alternatives and similar repositories for PyGromosTools:
Users that are interested in PyGromosTools are comparing it to the libraries listed below
- ☆26Updated last week
- ☆33Updated 6 months ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆31Updated this week
- Standalone charge assignment from Espaloma framework.☆39Updated 8 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆31Updated 5 years ago
- ☆26Updated last year
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 4 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- ☆27Updated 9 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- Advanced toolkit for binding free energy calculations☆32Updated 2 months ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆12Updated last week
- A tutorials suite for BioSimSpace.☆24Updated last month
- Set up relative free energy calculations using a common scaffold☆22Updated 7 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆58Updated last year
- ☆26Updated 9 months ago
- A collections of scripts for working molecular dynamics simulations☆42Updated 10 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆26Updated this week
- Given an RDKit molecule that does not sanitise, correct it until it does☆38Updated 11 months ago
- ☆25Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated last year
- Partial Charge assignment for Molecular Dynamics☆19Updated last month
- ☆43Updated 3 years ago
- This package contains tools for setting up hybrid-topology FE calculations☆27Updated last week
- Absolute solvation free energy calculations with OpenFF and OpenMM☆21Updated 4 months ago