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 tested on v2.6 tested on master
INPUTS/plumed-wte.dat tested on v2.6 tested on master

Last tested: 13 Dec 2019, 20:33:56

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

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plumeDnest:19.024