MobleyLab / SolvationToolkitLinks
In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes
☆33Updated 5 years ago
Alternatives and similar repositories for SolvationToolkit
Users that are interested in SolvationToolkit are comparing it to the libraries listed below
Sorting:
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated last year
- Package for consistent reporting of relative free energy results☆40Updated last week
- Standalone charge assignment from Espaloma framework.☆43Updated last month
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 5 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆42Updated last year
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- ☆44Updated 3 years ago
- ☆31Updated 2 years ago
- Advanced toolkit for binding free energy calculations☆33Updated 2 months ago
- ☆25Updated 4 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 11 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 3 months ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆35Updated 2 years ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 4 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated 2 weeks ago
- ☆32Updated last year
- A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian spac…☆15Updated 2 years ago
- An automated framework for generating optimized partial charges for molecules☆39Updated last month
- ☆30Updated last week
- Set up relative free energy calculations using a common scaffold☆24Updated 3 months ago
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆31Updated last year
- Absolute solvation free energy calculations with OpenFF and OpenMM☆25Updated 11 months ago
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆55Updated last year
- OpenMM plugin to interface with PLUMED☆70Updated last week
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 10 years ago
- Comparison benchmarks between public force fields and Open Force Field Initiative force fields☆10Updated 3 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 4 months ago