Force field suitable for studying silica crystal

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SUMMARY

The discussion centers on the suitability of force fields for studying silica crystals, specifically alpha quartz. The BKS (Beest–Kramer–van Santen) force field is identified as a viable option for approximating results in this context. Participants seek recommendations for alternative force fields that can effectively model silica crystals. The inquiry emphasizes the need for accessible and straightforward force field options for researchers in this area.

PREREQUISITES
  • Understanding of molecular dynamics simulations
  • Familiarity with force field parameters
  • Knowledge of silica crystal structures
  • Experience with computational chemistry software
NEXT STEPS
  • Research the BKS force field parameters for silica crystal simulations
  • Explore alternative force fields like the Tersoff potential for silica
  • Learn about molecular dynamics software such as LAMMPS or GROMACS
  • Investigate the impact of different force fields on silica crystal properties
USEFUL FOR

Researchers in computational chemistry, materials scientists, and anyone studying the properties of silica crystals through molecular dynamics simulations.

reguieg yssaad
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TL;DR
I need some advice and help please
-Is There a tow body force field suitable to study silica crystal or alpha quartz crystal? it's okay to gives Approximate results.
- Is the BKS force field suitable for silica crystal?
- If there are other simple terms of force field for studying the silica crystal. Advise me to use them.
Thank you.
I need some advice and help please
-Is There a two body force field suitable to study silica crystal or alpha quartz crystal? it's okay to gives Approximate results.
- Is the BKS force field suitable for silica crystal?
- If there are other simple terms of force field for studying the silica crystal. Advise me to use them.
Thank you.
 
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