Dear Amber developers,
I recently started using QUICK program of the AMBER22 module for QM/MM MD
of my protein-ligand complex
After setting up the quick.in input file, I was successfully able to get
QUICK.job.in file which on further run generates the following error
(Mentioned below) which I am unable to solve
I am providing the input file that I am using
INPUT FILE
Initial min of our structure QMMM
&cntrl
imin=1, ntmin=1, maxcyc=5000, ncyc=500,
cut=8.0, ntb=1, ntc=2, ntf=2,
ifqnt=1
/
&qmmm
qmmask=':426, 485, 486, 487',
qmcharge=-2,
qm_theory = 'extern',
qmmm_int = 1
spin=2,
qmshake=1,
qm_ewald=0, qm_pme=0
/
&quick
method = 'UHF',
basis = 'def2-svp',
scf_cyc = 1000
executable = 'quick.cuda',
debug = 1,
/
EOF
_______________________________________________________________________
OUTPUT
At line 559 of file
/home/software/amber22quick/amber22_src/AmberTools/src/sander/qm2_extern_quick_module.F90
Fortran runtime error: Bad real number in item 1 of list input
Error termination. Backtrace:
#0 0x7f80828dd171 in ???
#1 0x7f80828ddd19 in ???
#2 0x7f80828de521 in ???
#3 0x7f8082adcc08 in ???
#4 0x7f8082adf0fd in ???
#5 0x7f8082ae06d9 in ???
#6 0x775529 in ???
#7 0x77a0d6 in ???
#8 0x734604 in ???
#9 0x724dec in ???
#10 0x5c78ed in ???
#11 0x62107b in ???
#12 0x60da60 in ???
#13 0x606ea3 in ???
#14 0x606ef9 in ???
#15 0x7f80820d9d84 in ???
#16 0x44c36d in ???
#17 0xffffffffffffffff in ???
Please guide me to solve this problem.
Thanking you
With Regards
*Ankita Nishad* (MS Pharm)
Department of Medicinal Chemistry,
*National Institute of Pharmaceutical Education and Research (NIPER),
Guwahati *
*(Department of Pharmaceuticals, Ministry of Chemicals & Fertilizers, Govt.
of India)*
Sila Katamur (Halugurisuk), P. O.: Changsari, Dist.: Kamrup, PIN: 781101,
Assam, India
Contact no.: 8850561876
E-mail: ankitanisahd808.gmail.com
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Received on Mon Feb 06 2023 - 07:30:02 PST
