Hi,
I am running my protein with two ligands. Both ligands are small
molecules like ATP. However, my simulation performance drops a lot by
adding this two ligands with the same set of other parameters.
Previously with ligands, I have 30 ns/day with 64-cpus and 4gpus. But
now I can only gain 17 ns/day with the same setting. I want to know
whether this is a common phenomenon or I do something stupid.
Yunlong
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