Project ID: plumID:22.035
Name: Deciphering the alphabet of disorder — Glu and Asp act differently on local but not global properties
Archive: https://github.com/KULL-Centre/_2022_Roesgaard-Lundsgaard_DSS1/raw/main/plumed-input.zip
Category: bio
Keywords: intrinsically disordered proteins, parallel bias metadynamics, protein
PLUMED version: 2.6.1
Contributor: Kresten Lindorff-Larsen
Submitted on: 24 Sep 2022
Publication: M. A. Roesgaard, J. E. Lundsgaard, E. A. Newcombe, N. L. Jacobsen, F. Pesce, E. E. Tranchant, S. Lindemose, A. Prestel, R. Hartmann-Petersen, K. Lindorff-Larsen, B. B. Kragelund, Deciphering the alphabet of disorder — Glu and Asp act differently on local but not global properties (2022)

PLUMED input files

File Compatible with
allD.dat tested on v2.8 tested on master
allD_helix.dat tested on v2.8 tested on master
allE.dat tested on v2.8 tested on master
allE_helix.dat tested on v2.8 tested on master
swap.dat tested on v2.8 tested on master
swap_helix.dat tested on v2.8 tested on master
wt.dat tested on v2.8 tested on master
wt_helix.dat tested on v2.8 tested on master

Last tested: 19 Nov 2022, 10:48:38

Project description and instructions
Software used. GROMACS v. 2019.6, cuda toolkit 10.2.89, openmpi 1.10.2. Example command line. mpirun -np 160 ${gmx} mdrun -deffnm wt_helix_prod -plumed wt_helix.dat -pin on -npme 0 -notunepme -v -maxh 0.5 -cpi -cpt 360.

Submission history
[v1] 24 Sep 2022: original submission

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plumeDnest:22.035