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. B. Kolossvary, W. Sherman, Comprehensive Approach to Simulating Large Scale Conformational Changes in Biological Systems Utilizing a Path Collective Variable and New Barrier Restraint (2023)

PLUMED input files

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

Last tested: 28 Mar 2023, 07:01:17

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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