Project ID: plumID:20.006
Name: Class B GPCR activation mechanism
Archive: https://github.com/Gervasiolab/Gervasio-Protein-Dynamics/raw/master/GCGR-metad/NEST.zip
Category: bio
Keywords: metadynamics, well-tempered ensemble, multiple walkers, Parallel-tempering metadynamics, GPCRs, ligand binding
PLUMED version: 2.4.3
Contributor: Francesco Gervasio
Submitted on: 07 Apr 2020
Publication: unpublished

PLUMED input files

File Compatible with
NEST/metad_GCGR/plumed.dat tested on v2.6 tested on master
NEST/metad_GCGR-GPR/plumed.dat tested on v2.6 tested on master

Last tested: 03 Jun 2020, 17:10:27

Project description and instructions
These are the input files used to fully converge the free energy landscapes of the glucagon receptor activation with and without G-protein. The input files were used with GROMACS 2016.3 and PLUMED 2.4.3 using the AMBER14SB force field, phospholipid topologies from LipidBook.

Submission history
[v1] 07 Apr 2020: original submission

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plumeDnest:20.006