lilyminium / psiresp
RESP with inter- and intra-molecular constraints in Psi4.
☆30Updated last year
Alternatives and similar repositories for psiresp:
Users that are interested in psiresp are comparing it to the libraries listed below
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆31Updated 5 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
- ☆33Updated 6 months ago
- Advanced toolkit for binding free energy calculations☆32Updated 2 months ago
- ☆26Updated this week
- ☆26Updated last year
- Temperature generator for Replica Exchange MD simulations☆27Updated 2 years ago
- Standalone charge assignment from Espaloma framework.☆39Updated 8 months ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- Density based object completion over PBC.☆27Updated 3 months ago
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆12Updated last week
- ☆26Updated 9 months ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆31Updated last year
- Set up relative free energy calculations using a common scaffold☆22Updated 7 months ago
- Package for consistent reporting of relative free energy results☆38Updated 2 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 2 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated last year
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 4 years ago
- Robust Equilibration Detection☆19Updated last month
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆22Updated 5 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- Given an RDKit molecule that does not sanitise, correct it until it does☆37Updated 11 months ago
- OpenFF NAGL☆16Updated this week
- User Guide for MDAnalysis☆24Updated this week
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆24Updated this week
- Partial Charge assignment for Molecular Dynamics☆17Updated 3 weeks ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆23Updated 3 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆36Updated 2 years ago