Project ID: plumID:19.041
Name: Molecular Driving Forces in Peptide Adsorption to Metal Oxide Surfaces
Archive: https://github.com/UWPRG/Coco_Code/raw/master/PLUMED-NEST.zip
Category: bio
Keywords: metadynamics, collective variables, conformational changes, multiple walkers, Well-Tempered MetaD, peptide, binding, phosphorylation, post-transitional motif, sio2, adsorption
PLUMED version: 2.4.0-dev
Contributor: Jim Pfaendtner
Submitted on: 08 May 2019
Publication: C. M. Mao, J. Sampath, K. G. Sprenger, G. Drobny, J. Pfaendtner, Molecular Driving Forces in Peptide Adsorption to Metal Oxide Surfaces, Langmuir 35, 5911–5920 (2019)

PLUMED input files

File Compatible with
DDD_SIO/plumed.dat tested on v2.6 tested on master
DDD_TIO/plumed.dat tested on v2.6 tested on master
DSGK_SIO/plumed.dat tested on v2.6 tested on master
DSGK_TIO/plumed.dat tested on v2.6 tested on master
DSKG_SIO/plumed.dat tested on v2.6 tested on master
DSKG_TIO/plumed.dat tested on v2.6 tested on master
DSS_SIO/plumed.dat tested on v2.6 tested on master
DSS_TIO/plumed.dat tested on v2.6 tested on master
DpSpS_SIO/plumed.dat tested on v2.6 tested on master
DpSpS_TIO/plumed.dat tested on v2.6 tested on master

Last tested: 13 Dec 2019, 20:33:16

Project description and instructions
The simulations were run with GROMACS 5.1.2. The plumed.dat files contain the definition of the CVs and the set up for well-tempered metad with multiple walkers.

Submission history
[v1] 08 May 2019: original submission

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plumeDnest:19.041