PLUMED-NEST

Project ID: plumID:26.004
Name: Resolving the ambiguous binding site of quercetin at the calcineurin subunit junction using funnel metadynamics with deep learning collective variables
Archive: https://zenodo.org/records/18886253/files/calcineurin_quercetin_deeptica.zip
Category: bio
Keywords: metadynamics, funnel metadynamics, DeepTICA
PLUMED version: 2.9
Contributor: Jason Loo
Submitted on: 09 Mar 2026
Publication: unpublished

PLUMED input files

File	Compatible with
plumed/plumed-funnelmetaD-site1.dat
plumed/plumed-funnelmetaD-site2.dat
plumed/plumed-funnelmetaD-site3.dat
plumed/plumed-vanguard-site1.dat
plumed/plumed-vanguard-site2.dat
plumed/plumed-vanguard-site3.dat

Last tested: 10 Mar 2026, 10:56:13

Project description and instructions
Simulations were conducted using GROMACS 2024.3 patched with PLUMED 2.9.4.

Click here to open manual pages for actions used in this project.

Submission history
[v1] 09 Mar 2026: original submission

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