thatchristoph / vmd-cvs-github
☆35Updated 11 years ago
Related projects ⓘ
Alternatives and complementary repositories for vmd-cvs-github
- A tool for setting up free energy simulations.☆34Updated 2 years ago
- GridMAT-MD membrane analysis program☆23Updated 6 years ago
- A fast solver for large scale MBAR/UWHAM equations☆37Updated 2 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
- Analysis of non-covalent interactions in MD trajectories☆51Updated last year
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆55Updated 9 months ago
- Fast PBC wrapping and unwrapping for VMD☆23Updated 2 weeks ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆41Updated 3 years ago
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆63Updated last year
- Q6 Repository -- EVB, FEP and LIE simulator.☆30Updated last year
- scripts for analyzing molecular dynamics trajectories using VMD☆37Updated 9 years ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆70Updated 5 months ago
- Sire Molecular Simulations Framework☆95Updated last year
- Set up relative free energy calculations using a common scaffold☆22Updated 3 months ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆60Updated last year
- ☆49Updated last year
- OpenMM plugin to interface with PLUMED☆59Updated last week
- A python toolkit for analysing membrane protein-lipid interactions.☆60Updated last year
- Scripts for PCA and related analyses of lipid motions☆10Updated 2 years ago
- Martini 3 small-molecule database☆54Updated 3 months ago
- Example files for Colvars module: https://github.com/Colvars/colvars☆12Updated 2 years ago
- An application for configuring and running simulations with OpenMM☆54Updated last week
- Random Acceleration Molecular Dynamics in GROMACS☆32Updated 4 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆27Updated 9 months ago
- PARENT: a parallel software suite for the calculation of configurational entropy in biomolecular systems☆13Updated 2 years ago
- A repository for tutorials and FAQ's about LigParGen☆21Updated 6 years ago
- A stripped-down set of just antechamber, sqm, and tleap.☆31Updated 3 years ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆31Updated 3 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆18Updated 9 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆57Updated 3 years ago