Project ID: plumID:20.025
Name: The role of water in host-guest interaction
Archive: https://github.com/valeriorizzi/Deep-LDA_LigandBinding_SAMPL5/archive/refs/heads/main.zip
Category: bio
Keywords: ligand binding, water, opes, SAMPL5
PLUMED version: 2.5
Contributor: Valerio Rizzi
Submitted on: 14 Sep 2020
Last revised: 15 Jan 2021
Publication: V. Rizzi, L. Bonati, N. Ansari, M. Parrinello, The role of water in host-guest interaction. Nature Communications. 12 (2021)
PLUMED input files
Last tested: 22 Apr 2025, 10:16:34
Project description and instructions
This egg contains the input files for replicating ligand binding simulations from the SAMPL5 challenge with a Deep-LDA CV. The CV focuses on accelerating the water throughout the binding/unbinding events. For more information about Deep-LDA, we refer to plumID:20.004. The CVs were trained with Pytorch version 1.4 and the simulations were run with Gromacs 2019.4.
Click here to open manual pages for actions used in this project.
Submission history
[v1] 14 Sep 2020: original submission
[v2] 15 Jan 2021: updated doi
Badge
Click on the image below and get the code to add the badge to your website!
