Which software is best for PIMD simulations: PINY or CPMD?

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SUMMARY

The discussion centers on the comparison between the PINY and CPMD software packages for Path Integral Molecular Dynamics (PIMD) simulations. Users emphasize that the choice of software is subjective and largely depends on specific features required for the simulations. Benchmark studies are available to aid in the decision-making process. Additionally, AmberMD is mentioned as an alternative that supports PIMD methods.

PREREQUISITES
  • Understanding of Path Integral Molecular Dynamics (PIMD)
  • Familiarity with molecular dynamics software packages
  • Knowledge of simulation parameters and modeling
  • Awareness of benchmarking methodologies in computational simulations
NEXT STEPS
  • Research the features and capabilities of PINY for PIMD simulations
  • Explore CPMD documentation and its specific applications in PIMD
  • Investigate benchmark studies comparing PIMD software packages
  • Learn about AmberMD and its implementation of PIMD methods
USEFUL FOR

Researchers and practitioners in computational chemistry, molecular dynamics specialists, and anyone interested in performing Path Integral Molecular Dynamics simulations.

corydalus
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I am planning to do some simulations using path integral molecular dynamics approach. I have never used it before, so I would like to have some information concerning packages that are used for that kind of simulations.

I am aware of PINY and CPMD packages for PIMD. Which one is better? Are there any others? What was your experience using these?

Thank you in advance.
 
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'Better' is pretty subjective, not least with MD. Your results will be as good as your model and parameters, etc, more or less. It's really more an issue of which software has better features, or the features you need. There are benchmark studies out there though.

I haven't used either; but I've used http://ambermd.org/" , which I know has PIMD methods.
 
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