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 2024, 20:44:43
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.
Submission history
[v1] 02 Nov 2022: original submission
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