leelasd / LigParGen-CommandFiles
Command files needed to install LigParGen locally
☆14Updated 6 years ago
Related projects ⓘ
Alternatives and complementary repositories for LigParGen-CommandFiles
- ☆59Updated this week
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆41Updated 3 years ago
- Martini 3 small-molecule database☆54Updated 3 months ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆31Updated 3 years ago
- ☆26Updated 10 months ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last year
- Calculate Sterimol Parameters from Sructure Input/Output Files☆21Updated 3 years ago
- PARENT: a parallel software suite for the calculation of configurational entropy in biomolecular systems☆13Updated 2 years ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆28Updated 2 years ago
- ☆26Updated last month
- Temperature generator for Replica Exchange MD simulations☆25Updated last year
- ☆39Updated 4 months ago
- Python library for adaptive QM/MM methods☆26Updated 4 years ago
- ☆15Updated 7 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆31Updated 6 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated 11 months ago
- ☆25Updated 10 months ago
- Example scripts using the CSD Python API☆60Updated last week
- Set up relative free energy calculations using a common scaffold☆22Updated 3 months ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆30Updated last year
- A python implementation of the string method with swarms of trajectories using GROMACS☆17Updated 2 years ago
- Command line tool providing BOSS generated OPLS-AA/CM1A(-LBCC) parameters for organic molecules and ligands.☆11Updated 7 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆60Updated last year
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆15Updated 5 months ago
- Repository of the data for PLUMED Masterclass 22.3☆11Updated 4 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…☆30Updated 9 months ago
- ☆14Updated 3 years ago
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆50Updated 2 weeks ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆37Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year