Project ID: plumID:23.012
Name: JAK2 2D meta-eABF PMF with statistical analysis
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 tested on v2.9 tested on master

Last tested: 28 Feb 2024, 06:49:35

Project description and instructions
To run this calculation you need OpenMM 7.6 or later. ‘python’ 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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