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Limit on the number of atoms

Started by cvm14, February 10, 2025, 05:10:03 AM

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cvm14

Dear Professor,

I have a system with more than 100 atoms, including heavy atoms and a transition metal, along with C, H, and O. I want to perform density estimation using an NPT ensemble in RASPA. When I attempted this calculation, it returned no output directories or error messages. I wonder if RASPA allows a certain number of atoms during execution, as I could run a molecule with the same elements as above but with less than 100 atoms. Can you please direct me on how to tackle this issue?


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