Project ID: plumID:24.002
Name: Using Metadynamics to Reveal Extractant Conformational Free Energy Landscapes
Archive: https://zenodo.org/records/10127154/files/MTD_ligand_design.zip
Category: chemistry
Keywords: metadynamics, ligand design, solvent extraction
PLUMED version: 2.9
Contributor: Xiaoyu Wang
Submitted on: 02 Feb 2024
Publication: X. Wang, M. J. Servis, Using Metadynamics to Reveal Extractant Conformational Free Energy Landscapes. The Journal of Physical Chemistry B. 128, 263–272 (2023)

PLUMED input files

File Compatible with
MTD_ligand_design/BiCDMA/plumed.dat tested on v2.10 tested on master
MTD_ligand_design/CMPO_TBP/plumed.dat tested on v2.10 tested on master
MTD_ligand_design/CMPO_dodecane/plumed.dat tested on v2.10 tested on master
MTD_ligand_design/DMDBTDMA/plumed.dat tested on v2.10 tested on master
MTD_ligand_design/DiMeTHMA/plumed.dat tested on v2.10 tested on master
MTD_ligand_design/MeDMDBMA/plumed.dat tested on v2.10 tested on master
MTD_ligand_design/MeTHMA/plumed.dat tested on v2.10 tested on master
MTD_ligand_design/THMA/plumed.dat tested on v2.10 tested on master

Last tested: 22 Apr 2025, 09:58:30

Project description and instructions
LAMMPS is used as the MD engine with Plumed. LAMMPS input and datafile are provided in the same folder with Plumed input.

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

Submission history
[v1] 02 Feb 2024: original submission

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