On Tue, Feb 27, 2018, James Kress wrote:
>
> From my reading of the user’s guide, solvent can be in the QM region, it
> appears that this could be done using &vsolv. However, when I try that
> I get the dreaded (and unresolved to the best of my knowledge) “SANDER
> BOMB in subroutine QM_CHECK_PERIODIC<qm_mm.f> QM region + cutoff larger
> than box cannot continue, need larger box.” error.
How big is your box? What is your qm cutoff (which is generally set to the
cutoff used in MM, something like 8 or 9 Ang)? It looks to me like the code
right before the QM_CHECK_PERIODIC error prints out quite a bit of information
about what it's unhappy about: can you try to decode that, or post the full
message?
It's not clear (yet) that there is anything to "fix" in the periodic check
code. Amber's QM/MM code is designed for a small and compact QM region, in
the presence of a large amount of MM environment. "Small" and "large" in this
context are determined by the code in qm_mm.F90 right around where the error
message is triggered.
....dac
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Received on Tue Feb 27 2018 - 18:00:05 PST
