KurtzmanLab / SSTMapLinks
Solvation Structure and Thermodynamic Mapping
☆40Updated last year
Alternatives and similar repositories for SSTMap
Users that are interested in SSTMap are comparing it to the libraries listed below
Sorting:
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆60Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 2 months ago
- ☆65Updated last month
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years 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…☆32Updated 3 months ago
- ☆44Updated 3 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆37Updated 2 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆34Updated last year
- ☆39Updated last year
- OpenMM plugin to interface with PLUMED☆68Updated 6 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆76Updated last week
- Set up relative free energy calculations using a common scaffold☆24Updated 3 weeks ago
- Machine Learning model for molecular micro-pKa prediction☆42Updated 11 months ago
- ☆30Updated last month
- 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.☆32Updated 2 years ago
- Analysis of non-covalent interactions in MD trajectories☆61Updated 8 months ago
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated 11 months ago
- ☆28Updated 4 months ago
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 10 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆51Updated 5 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆70Updated last month
- Python code for generating Boresch restraints from MD simulations☆22Updated 3 years ago
- Alchemical mutation scoring map☆39Updated 3 years ago
- Package for consistent reporting of relative free energy results☆39Updated 2 weeks ago
- ☆76Updated 2 years ago
- Different run and analysis scripts as described in the research guides.☆13Updated 3 years ago