Project ID: plumID:25.029
Name: Energetic Constraints in the Enzymatic Depolymerization of Crystalline PET from enhanced molecular simulations
Archive: https://github.com/fcolizzi/PETase_Cryst-vs-Amor/raw/main/PETase-cryst-vs-amor.zip
Category: bio
Keywords: HREX-Metadynamics, PETase, crystalline PET, amorphous PET, conformational ensembles, substrate binding, chain detachment
PLUMED version: 2.8
Contributor: Ania Di Pede-Mattatelli and Francesco Colizzi
Submitted on: 08 Nov 2025
Publication: unpublished

PLUMED input files

File Compatible with
./PET_extr/eq2_amor.dat tested on v2.10 tested on master
./PET_extr/mtd_amor.dat tested on v2.10 tested on master
./PET_extr/mtd_crys.dat tested on v2.10 tested on master
./PET_extr/eq2_crys.dat tested on v2.10 tested on master
./amor/4-reweight_amor.dat tested on v2.10 tested on master
./amor/2-eq2_amor.dat tested on v2.10 tested on master
./amor/3-production_mtd_hrex_amor.dat tested on v2.10 tested on master
./crys/3-production_mtd_hrex_crys.dat tested on v2.10 tested on master
./crys/2-eq2_crys.dat tested on v2.10 tested on master
./crys/4-reweight_crys.dat tested on v2.10 tested on master

Last tested: 11 Nov 2025, 09:45:23

Project description and instructions
Simulations have been performed with GROMACS 2021.4 and PLUMED 2.8. The input files for wt-MTD, and combined HREX-wt-MTD simulations of IsPETase-PET and PET-PET systems are provided, along with PLUMED input files for the analysis and reweighting. To get the .tpr and .gro files, please see here.

Click here to open manual pages for actions used in this project.

Submission history
[v1] 08 Nov 2025: original submission

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plumeDnest:25.029