Skip to content

Input files used in the paper on MBAR by Matsunaga et al.

License

Notifications You must be signed in to change notification settings

matsunagalab/paper_mbar

Folders and files

NameName
Last commit message
Last commit date

Latest commit

 

History

13 Commits
 
 
 
 
 
 
 
 
 
 
 
 

Repository files navigation

MBAR input files used in Matsunaga et al.

This repository contains input files for MBAR calculations used in "Use of multistate Bennett acceptance ratio method for free-energy calculations from enhanced sampling and free energy perturbation" by Matsunaga et al.

The files covers all the MBAR calculations except for the QM/MM case, the files of which are available from the authors upon reasonable request.

All of the input files for mbar_analysis tool provided with the molecular dynamcis simulation software GENESIS.

Descriptions on files

The files are organied as follows:

Acknowledgement

We thank the authors of GENESIS tutorials https://www.r-ccs.riken.jp/labs/cbrt/tutorials2022/ . Some of the input files are based on the tutorial files.

License

This repository is licensed under the under the terms of GNU General Public License v3.0 (except for the files taken from GENESIS tutorials).

Contact

Yasuhiro Matsunaga

ymatsunaga@mail.saitama-u.ac.jp

Releases

No releases published

Packages

No packages published