Dear AMBER users,
I am getting this error while running the QM-MM calculation. This is the
error:
ERROR: QM region + cutoff larger than box dimension:
QM-MM Cutoff = 8.0000
Coord Lower Upper Size Radius of largest sphere inside unit
cell
X -13.174 13.219 26.393 11.536
Y -14.552 12.950 27.501 11.536
Z -12.626 12.694 25.320 11.536
****************************************************
SANDER BOMB in subroutine QM_CHECK_PERIODIC<qm_mm.f>
QM region + cutoff larger than box
cannot continue, need larger box.
The box dimension is 10 angstrom. The cut-off is 8 angstrom.
I am attaching the qmmm.in file herewith. Kindly suggest. Shoudl I hav
eto make the bix dimension something like 12 or 15 angstrom ? Initially, I
tried with cutoff as 10 angstrom, but it dint work during equilibration
thats why hasd to make the cutoff as 8 angstrom and then it successfully
ran. Kindly suggest.
Thanks & Regards
Kankana Bhattacharjee
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- application/octet-stream attachment: qmmm.in
Received on Sun Jan 05 2025 - 23:30:01 PST
