PLUMED-NEST

Project ID: plumID:21.014
Name: how to determine statistically accurate conformational ensembles
Archive: https://zenodo.org/records/10880520/files/PLUMED-NEST_chignolin.zip
Category: bio
Keywords: metadynamics, metainference, errors, cv, SAXS, ensemble determination
PLUMED version: 2.7
Contributor: Cristina Paissoni
Submitted on: 09 Apr 2021
Last revised: 26 Mar 2024
Publication: C. Paissoni, C. Camilloni, How to Determine Accurate Conformational Ensembles by Metadynamics Metainference: A Chignolin Study Case. Frontiers in Molecular Biosciences. 8 (2021)

PLUMED input files

File	Compatible with
…-NEST_chignolin/Part1_MetaD_PBMetaD/plumed_ME2.dat
…-NEST_chignolin/Part1_MetaD_PBMetaD/plumed_PB4.dat
…NEST_chignolin/Part1_MetaD_PBMetaD/plumed_PB20.dat
…LUMED-NEST_chignolin/Part2_MM/plumed_PB4_prior.dat
PLUMED-NEST_chignolin/Part2_MM/plumed_ME2_MM.dat
PLUMED-NEST_chignolin/Part2_MM/plumed_PB4_MM.dat

Last tested: 22 Apr 2024, 20:52:10

Project description and instructions
These are multiple walker metadynamics and PBMetaD simulation, some coupled with Metainference. The system simulated is chignolin and the experimental data are synthetic. Simulations can be run using GROMACS 2020.x and PLUMED-ISDB. This uses multiple replica simulations i.e. -multidir

Submission history
[v1] 09 Apr 2021: original submission
[v2] 26 Mar 2024: fix to keep input working with recent plumed

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