Project ID: plumID:22.039
Name: Driving and characterizing nucleation of urea and glycine polymorphs in water
Archive: https://github.com/tiwarylab/Driving-and-characterizing-nucleation-of-urea-and-glycine-polymorphs-in-water/raw/main/plumed.zip
Category: bio
Keywords: metadynamics, nucleation, amino acids, polymorphism
PLUMED version: 2.6.1
Contributor: Eric Beyerle
Submitted on: 02 Nov 2022
Publication: Z. Zou, E. R. Beyerle, S.-T. Tsai, P. Tiwary, Driving and characterizing nucleation of urea and glycine polymorphs in water. Proceedings of the National Academy of Sciences. 120 (2023)
PLUMED input files
| File | Compatible with |
|---|---|
| urea_plumed.dat |    |
| glycine_plumed.dat | |
Last tested: 22 Apr 2025, 10:07:40
Project description and instructions
Run using PLUMED driver. plumed driver –mf_xtc ${sys}.xtc –plumed ${sys}_plumed.dat, where ${sys} is one of urea or glycine and ${sys}.xtc is the XTC file generated from a GROMACS trajectory. Of course, any other PLUMED driver supported trajectories should work, and the flag changed appropriately.
Click here to open manual pages for actions used in this project.
Submission history
[v1] 02 Nov 2022: original submission
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