Project ID: plumID:23.012
Name: JAK2 2D meta-eABF PMF with statistical analysis
Archive: https://zenodo.org/record/7741393/files/JAK2-PMF-2D-meta-eABF.zip
Category: bio
Keywords: 2D meta-eABF, path CV, PMF
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: 23 Apr 2025, 10:14:27
Project description and instructions
To run this calculation you need OpenMM 7.6 or later. ‘python run-2D-meta-eABF-path-CV.py’ will start the job. Directories run0-run9 contain data to demonstrate how to compute rigorous statistical error estimate for the PMF using boot strapping. The README file contains the instructions.
Submission history
[v1] 15 Mar 2023: original submission
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