Project ID: plumID:22.030
Name: Mixing physics across temperatures with generative artificial intelligence
Archive: https://github.com/yhwang17/Plumed_DDPM_REMD/raw/main/plumed.zip
Category: methods
Keywords: REMD, Generative AI, DDPM
PLUMED version: 2.4
Contributor: Yihang Wang
Submitted on: 21 Jul 2022
Publication: Y. Wang, L. Herron, P. Tiwary, From data to noise to data for mixing physics across temperatures with generative artificial intelligence. Proceedings of the National Academy of Sciences. 119 (2022)
PLUMED input files
| File | Compatible with |
|---|---|
| plumed/AIB9/plumed.dat |   |
| plumed/GACC/plumed.dat | |
Last tested: 17 Apr 2024, 07:20:19
Project description and instructions
The PLUMED files are used to calculate the dihedral angles of the systems, which are later used to train the generative models. They can be run with GROMACS/2016.5 using “gmx mdrun md_0_1 -plumed plumed.dat”.
Submission history
[v1] 21 Jul 2022: original submission
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