bio-phys / memdiff
Implementation of corrections for diffusion coefficients in membrane simulations.
☆10Updated 2 years ago
Alternatives and similar repositories for memdiff:
Users that are interested in memdiff are comparing it to the libraries listed below
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- Generates Martini models for open carbon nanotubes to use with Gromacs.☆15Updated 3 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆17Updated 5 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆18Updated 10 months ago
- ☆25Updated 3 years ago
- Density based object completion over PBC.☆29Updated 4 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆44Updated 4 years ago
- Repository for MD methods and analysis from submitted or published work☆17Updated last year
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆20Updated 7 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆49Updated 9 months ago
- ☆27Updated 3 years ago
- Automatic Mutual Information Noise Omission☆14Updated 6 months ago
- Reweighted Autoencoded Variational Bayes for Enhanced Sampling (RAVE)☆42Updated 4 years ago
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- A fast solver for large scale MBAR/UWHAM equations☆39Updated 7 months ago
- Physical validation of molecular simulations☆56Updated last week
- Partial Charge assignment for Molecular Dynamics☆19Updated last month
- ☆9Updated 5 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 4 years ago
- Python version of the modified Seminario method code☆16Updated 4 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆66Updated last year
- Python library for adaptive QM/MM methods☆29Updated 5 years ago
- A Python toolkit for the analyis of lipid membrane simulations☆30Updated last month
- Spectral Gap Optimization of Parameters☆17Updated 5 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆33Updated 6 years ago
- Gromacs topology template generator☆15Updated 3 years ago