Project ID: plumID:23.013
Name: Path meta-eABF simulation of large scale conformational change in STING protein
Archive: https://zenodo.org/record/7741362/files/STING-path-meta-eABF.zip
Category: methods
Keywords: meta-eABF, path CV, large scale conformational change, STING protein, reciprocal barrier restraint
PLUMED version: 2.8.1
Contributor: Istvan Kolossvary
Submitted on: 15 Mar 2023
Publication: I. Kolossváry, W. Sherman, Comprehensive Approach to Simulating Large Scale Conformational Changes in Biological Systems Utilizing a Path Collective Variable and New Barrier Restraint. The Journal of Physical Chemistry B. 127, 5214–5229 (2023)

PLUMED input files

File Compatible with
plumed.dat tested on v2.9 tested on master

Last tested: 28 Feb 2024, 06:47:30

Project description and instructions
To run this calculation you need OpenMM 7.6 or later. Start the simulation by ‘python run-meta-eABF-path-CV.py’.

Submission history
[v1] 15 Mar 2023: original submission

Badge
Click on the image below and get the code to add the badge to your website!
plumeDnest:23.013