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: 17 Apr 2024, 07:37:46
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.
Submission history
[v1] 03 May 2019: original submission
Badge
Click on the image below and get the code to add the badge to your website!
