*Dear Amber mailing list, We had some questions about NMR restraints in
Amber (nmropt=1) while performing thermodynamic integration (TI). Our NMR
restrained TI simulations appear to be running at a rate of 10 ns/day,
while our unrestrained TI simulations run at about 21.5 ns/day. These were
run using Amber20 on the same NVIDIA P6000 GPUs. First of all, is this
magnitude slowdown expected? and if anyone can provide any insight into the
slowdown, that would be greatly appreciated.Regards,Skanda*
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Received on Wed May 29 2024 - 17:30:02 PDT
