mdpoleto / tupaLinks
TUPÃ: Electric field analyses for molecular simulations
☆21Updated 3 weeks ago
Alternatives and similar repositories for tupa
Users that are interested in tupa are comparing it to the libraries listed below
Sorting:
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- Package for consistent reporting of relative free energy results☆39Updated last week
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- Physical validation of molecular simulations☆56Updated 2 months ago
- MLP training for molecular systems☆49Updated this week
- ☆10Updated 5 years ago
- ☆36Updated 9 months ago
- A comprehensive toolkit for predicting free energies☆53Updated 5 months ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- QM-based enzyme model generation and validation.☆13Updated 9 months ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 5 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 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
- ☆60Updated 2 months ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆69Updated last week
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆32Updated last week
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆22Updated 10 months ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆28Updated 3 weeks ago
- Quick Reaction Coordinate using Python☆39Updated last year
- Dihedral scanner with wavefront propagation☆34Updated last month
- Partial Charge assignment for Molecular Dynamics☆20Updated 4 months ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆14Updated last week
- Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of co…☆19Updated last month
- Density based object completion over PBC.☆30Updated 6 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆31Updated 2 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 4 years ago
- Collective variables by artificial neural networks☆9Updated 3 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- ☆65Updated last year