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

[corydalus]

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.

 

[alxm]

'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.

 

[charng]

As a scientist with experience in PIMD simulations, I would recommend using both PINY and CPMD for your simulations. Both packages are widely used and have their own strengths and weaknesses.

PINY (Path Integral NY) is a powerful and user-friendly software package that is specifically designed for PIMD simulations. It offers a variety of features such as efficient parallelization, multiple thermostat options, and a user-friendly interface. It also has a large and active community, making it easy to find support and resources.

On the other hand, CPMD (Car-Parrinello Molecular Dynamics) is a more general software package that can also be used for PIMD simulations. It offers a wider range of features, including the ability to perform electronic structure calculations and hybrid simulations. However, it may have a steeper learning curve and may require more computational resources.

In terms of other packages, there are a few other options such as PIConGPU and PIKMC, but they may not be as widely used or well-supported as PINY and CPMD.

My personal experience with both PINY and CPMD has been positive. I have found both packages to be reliable and efficient for PIMD simulations. I would recommend trying out both packages and seeing which one best suits your needs and research goals.

In addition, I would also suggest exploring the documentation and tutorials for both packages to get a better understanding of their capabilities and how they can be used for your specific simulations. Best of luck with your simulations!