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: 23 Apr 2025, 10:10:02

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.

Submission history
[v1] 02 Feb 2024: original submission

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plumeDnest:24.002