Dear ALL
Good day
Could you please help and fix the following sander input file (Amber24).
Prod-qmmm.in
QM/MM DFT Production - 2NO9
&cntrl
imin=0, ntx=5, irest=1,
nstlim=100000, dt=0.001,
ntb=1, ntc=2, ntf=2,
cut=8.0, temp0=300.0, ntt=3, gamma_ln=2.0,
ntr=1, restraintmask=':1-242', restraint_wt=0.1,
ifqnt=1,
/
&qmmm
qmmask=':243,244',
qmcharge=-3,
qm_theory='EXTERN',
qm_ewald=0,
/
&gamess
qm_external_type='GAMESS',
qm_external_options='GBASIS=N31 NGAUSS=6 DFTTYP=B3LYP',
gamess_path='/home/aradwan/gamess/rungms',
/
prod-qmmm.out
Also, this is the bottom section of the output file:
QMMM: 62 4050 H 2.8315 -4.7470 -3.4315
QMMM: 63 4051 H 1.8051 -6.6739 -2.5007
QMMM: 64 4052 H 5.5400 -11.1814 1.2638
QMMM: 65 4053 H 4.4820 -7.9490 -1.7316
--------------------------------------------------------------------------------
3.1 QM CALCULATION INFO
--------------------------------------------------------------------------------
| Please also cite the following work for the use of the QM/MM interface:
| A. W. G"otz, M. A. Clark, R. C. Walker
| "An extensible interface for ab initio QM/MM molecular dynamics simulations
| with AMBER"
| J. Comput. Chem. 35 (2014) 95-108.
| DOI: 10.1002/jcc.23444
Constants for unit conversion taken from
Mohr, Taylor, Newell, Rev. Mod. Phys. 80 (2008) 633-730
and using the thermochemical calorie (1 cal = 4.184 J):
A_TO_BOHRS = 1.889726132873E+00
AU_TO_KCAL = 6.2750946943E+02
AU_TO_DEBYE = 2.54174623E+00
SANDER BOMB in subroutine qm2_extern_get_qm_forces
External namelist not found
Please check your input.
"prod_qmmm.out"
Best regards
Sincerely yours'
Professor, Ph.D, (Full) Dr. Awwad A. Radwan
(Current address: Pharmaceutical Technology center, Fac of Pharmacy, King Saud University, Al Ryiadh, Kingdom of Saudi Arabia, Office : +966-046-70562 Mob. 0505193925)
(Home country address: Dept of Org Pharm Chemistry, Faculty of Pharmacy, Assiut University, Assiut, Egypt. Home Tel +2088-292164 Office Tel +2088-411326 Fax +2088-332776 Mobile 0103-716131)
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Received on Sat Apr 11 2026 - 02:30:02 PDT
