Project ID: plumID:19.024
Name: PT-MetaD-WTE
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 v2.9 tested on master
INPUTS/plumed-wte.dat tested on v2.9 tested on master

Last tested: 26 Feb 2024, 07:32:24

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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