Hi everyone
I'm running TI calculations and, when I perform the production of TI step of the ligands in the solvated box (size of the box 10x10x10) with different lambda values, I've got the following error:
Small box detected, with <= 2 cells in one or more
dimensions. The current GPU code has been deemed
unsafe for these situations. Please alter the
cutoff to increase the number of hash cells, make
use of the CPU code, or (if absolutely necessary)
run pmemd.cuda with the -AllowSmallBox flag. This
behavior will be corrected in a forthcoming patch.
I have tried to perform the simulation with a bigger box, but I can't perform the equilibration step because I've got the error of vlimt exceed for step 0 and the calculations didn't work
Can someone please help me with this errors?
Thanks in advance
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Received on Mon Mar 11 2024 - 01:00:02 PDT
