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. Beyerle, S-T. Tsai, P. Tiwary. Driving and characterizing nucleation of urea and glycine polymorphs in water

PLUMED input files

File Compatible with
urea_plumed.dat tested on v2.8 tested on master with LOAD
glycine_plumed.dat tested on v2.8 tested on master with LOAD

Last tested: 19 Nov 2022, 10:48:39

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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plumeDnest:22.039