Dear Amber experts,
I’m trying to simulate uranyl molecules. I have a force field, and I obtain the correct uranium–oxygen distance in UO₂ (1.78 Å) when running the simulation on a CPU with pmemd. However, using the same force field on a GPU with pmemd.cuda, this distance is reduced to 1.72 Å.
In both cases, I am using AMBER 20 and a 12-6-4 LJ potential. All other distances in my simulation remain the same.
Why this distance is not the same ?
Thanks in advance.
Best regards,
Jordan
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Received on Tue Feb 04 2025 - 05:00:02 PST
