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 |   |
Last tested: 22 Apr 2024, 20:42:09
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
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