membrane-systems / PCAlipidsLinks
Scripts for PCA and related analyses of lipid motions
☆9Updated 3 years ago
Alternatives and similar repositories for PCAlipids
Users that are interested in PCAlipids are comparing it to the libraries listed below
Sorting:
- PARENT: a parallel software suite for the calculation of configurational entropy in biomolecular systems☆15Updated 3 years ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆37Updated last year
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆46Updated 4 years ago
- Automatic Mutual Information Noise Omission☆15Updated 8 months ago
- A fast solver for large scale MBAR/UWHAM equations☆39Updated 9 months ago
- Density based object completion over PBC.☆30Updated 6 months ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆39Updated last week
- ☆36Updated 9 months ago
- ☆25Updated 3 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆21Updated 10 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Set up relative free energy calculations using a common scaffold☆24Updated 2 months ago
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆23Updated last year
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- ☆25Updated last year
- Advanced toolkit for binding free energy calculations☆32Updated last week
- Q6 Repository -- EVB, FEP and LIE simulator.☆31Updated last year
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Bayesian Multistate Bennett Acceptance Ratio Method☆13Updated last month
- GridMAT-MD membrane analysis program☆25Updated 6 years ago
- User Guide for MDAnalysis☆25Updated last month
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆22Updated 5 years ago
- Enhanced sampling methods for molecular dynamics simulations☆37Updated 2 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- Build coarse-grained mapping for molecules from a web-GUI☆14Updated 3 years ago
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆20Updated 7 years ago
- ☆54Updated 2 years ago
- ☆27Updated last year
- Repository of the data for PLUMED Masterclass 22.3☆14Updated 11 months ago