Hello amber users ,
I have started to work on QM/MM simulation with DFTB theory. While running
the script for QM/MM I'm getting the following error where it shows
qm+cutoff larger than the box . I have tried to resolve this by lowering
the two cutoff values to 8 angstroms but still, the error persists. Please
help me to solve this problem.Thank you in advance
QMMM: ADJUSTING CHARGES
QMMM: ----------------------------------------------------------------------
QMMM: adjust_q = 2
QMMM: Uniformly adjusting the charge of MM atoms to conserve total charge.
QMMM: qm_charge = 0
QMMM: QM atom RESP charge sum (inc MM link) = 1.639
QMMM: Adjusting each MM atom resp charge by = 0.000
QMMM: Sum of MM + QM region is now = 0.000
QMMM: ----------------------------------------------------------------------
| # of SOLUTE degrees of freedom (RNDFP): 159126.
| # of SOLVENT degrees of freedom (RNDFS): 0.
| QMSHAKE_NOSHAKEMASK_OVERLAP = 0
| NDFMIN = 159126. NUM_NOSHAKE = 0 CORRECTED RNDFP = 159126.
| TOTAL # of degrees of freedom (RNDF) = 159126.
---------------------------------------------------
APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
using 5000.0 points per unit in tabled values
TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
| CHECK d/dx switch(x): max rel err = 0.8332E-11 at 2.782960
---------------------------------------------------
| Local SIZE OF NONBOND LIST = 183976
| TOTAL SIZE OF NONBOND LIST = 11415129
****************************************************
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 -47.333 47.290 94.623 37.767
Y -45.339 45.595 90.933 37.767
Z -50.808 50.327 101.135 37.767
****************************************************
SANDER BOMB in subroutine QM_CHECK_PERIODIC<qm_mm.f>
QM region + cutoff larger than box
cannot continue, need larger box.
Thanking You,
Warm Regards,
----------------------------------------------------------------------------------------------
M Keerthi Vaasan
Final Year Undergraduate
Department of Chemistry
IIT Kharagpur.
Contact: (+91) - 7384429604
Skype
----------------------------------------------------------------------------------------------
ᐧ
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sat Apr 16 2022 - 06:00:02 PDT
