leelasd / LigParGen-CommandFilesLinks
Command files needed to install LigParGen locally
☆16Updated 7 years ago
Alternatives and similar repositories for LigParGen-CommandFiles
Users that are interested in LigParGen-CommandFiles are comparing it to the libraries listed below
Sorting:
- ☆71Updated 7 months ago
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆12Updated last year
- ☆27Updated last year
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆48Updated 4 years ago
- Martini 3 small molecule database☆62Updated this week
- 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 2 months ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆22Updated 10 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated last month
- Automatic MARTINI parametrization of small organic molecules☆68Updated 2 months ago
- Tools for coarse-grained molecular dynamics simulations using the SPICA force field☆12Updated 3 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated last week
- Dual Nose-Hoover thermostat with extended Lagrangian integration for drude polarizable MD in OpenMM☆9Updated 3 years ago
- Code to support the paper: P. van Gerwen, K. R. Briling, C. Bunne, V. R. Somnath, R. Laplaza, A. Krause, C. Corminboeuf, "3DReact: Geomet…☆23Updated 2 weeks ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆35Updated 3 years ago
- A simple program to solve the Eyring Equation and first/second order kinetics.☆20Updated last month
- A tool for setting up free energy simulations.☆35Updated 2 years ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆14Updated 9 years ago
- Solvation Structure and Thermodynamic Mapping☆40Updated last year
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆37Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Repository of the data for PLUMED Masterclass 22.3☆14Updated last year
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- A python script to prepare GROMACS input files using INTERFACE forcefield☆24Updated 3 years ago
- ☆29Updated last week
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- OpenMM plugin to interface with PLUMED☆68Updated 5 months ago
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 7 years ago
- ☆25Updated last year
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆19Updated last year