Project ID: plumID:24.015
Name: nanocluster QM/MM
Archive: https://github.com/vikast282/mpc_QMMM/raw/main/mpc_QMMM-main.zip
Category: chemistry
Keywords: nanocluster, QM/MM, pathCV, OPES, reaction modelling
PLUMED version: 2.8
Contributor: Vikas Tiwari
Submitted on: 18 Jun 2024
Publication: unpublished
PLUMED input files
| File | Compatible with |
|---|---|
| qmmm/lig_in_qm/plumed.dat |   |
| qmmm/plumed.dat | |
| sub_bind/dop-chcl3/plumed.dat |   |
| sub_bind/dop-dmf/plumed.dat | |
| sub_bind/pet-chcl3/plumed.dat | |
Last tested: 18 Mar 2025, 09:46:04
Project description and instructions
Input files for classical MD simulations were prepared in Gromacs version 2021.4 and PLUMED2 version 2.8.0. Input files for QM/MM simulations were prepared in CP2K version 2022.1 and PLUMED2 version 2.9.0.
Submission history
[v1] 18 Jun 2024: original submission
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