Project ID: plumID:19.024
Name: PT-MetaD-WTE
Archive: https://github.com/maxbonomi/plumed-nest-data/raw/master/projects-2012/PT-MetaD-WTE.zip
Category: methods
Keywords: metadynamics, WTE, trp cage, PT
PLUMED version: 2.5
Contributor: Jim Pfaendtner
Submitted on: 03 May 2019
Publication: M. Deighan, M. Bonomi, J. Pfaendtner, Efficient Simulation of Explicitly Solvated Proteins in the Well-Tempered Ensemble. Journal of Chemical Theory and Computation. 8, 2189–2192 (2012)
PLUMED input files
| File | Compatible with |
|---|---|
| INPUTS/plumed-pt-metad-wte.dat |   |
| INPUTS/plumed-wte.dat |   |
Last tested: 22 Apr 2025, 10:16:34
Project description and instructions
Detailed instructions can be found here, in section 4.1 (system setup) and 4.4 (how to run PT-MetaD-WTE simulations). The original GROMACS and PLUMED input files have been updated to version 2018.3 and 2.5, respectively.
Click here to open manual pages for actions used in this project.
Submission history
[v1] 03 May 2019: original submission
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