Project ID: plumID:20.005
Name: Muscarinic M2 receptor/ligand Frequency-Adaptive Metadynamics and QM/MM calculations
Category: bio
Keywords: Frequency-adaptive metadynamics, multiple-walkers metadynamics, well-tempered metadynamics, GPCR, receptor, Adiabatic Bias MD
PLUMED version: 2.5
Contributor: Riccardo Capelli
Submitted on: 09 Mar 2020
Last revised: 23 May 2020
Publication: R. Capelli et al., On the accuracy of molecular simulation-based predictions of koff values: a Metadynamics study, (2020)

PLUMED input files

File Compatible with
input_data/classical/FA-metaD/FA-MetaD_plumed.dat tested on v2.6 tested on master
input_data/classical/WT-metaD/WT-MetaD_plumed.dat tested on v2.6 tested on master
input_data/classical/ratchet/rMD_plumed.dat tested on v2.6 tested on master
input_data/classical/reweighting/reweighting.dat tested on v2.6 tested on master

Last tested: 02 Jul 2020, 15:25:35

Project description and instructions
This egg contains the structure and input files for the M2 muscarinic receptor with iperoxo calculations for both classical force field (with GROMACS 2018.6) and QM/MM (GROMACS+CPMD with MiMiC interface), the PLUMED files for Ratcheted MD (ratchet folder), well-tempered metadynamics (WT-MetaD folder), frequency-adaptive metadynamics (FA-MetaD), and reweighting procedure (reweighting).

Submission history
[v1] 09 Mar 2020: original submission
[v2] 23 May 2020: updated doi

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