"Collective Variables for the Study ofCrystallization"
Tarak Karmakar, Michele Invernizzi, Valerio Rizzi, and Michele Parrinello
See (and cite): https://doi.org/10.1080/00268976.2021.1893848
All input files related to this work can be found in this archive.
NaCl
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GROMACS input files - nacl_cry.gro, nacl_liq.gro, topol.top, na.itp, cl.itp, npt.mdp, topol.tpr
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PLUMED input files - plumed.dat
CO2
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GROMACS input files - co2_cry.gro, co2_liq.gro, topol.top, co2_epm2.itp, npt.mdp, topol.tpr
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PLUMED input files - plumed.dat
SF-prof
- Build Structure factor profile
Analysis
- Google colab
PLUMED dev link -