Hi earlier I was working with Amber14 for QM/MM MD, but now I have switched to Amber16 for QM/MM MD
I am using the same script which I have used for amber14 but now I am getting following error.
SANDER BOMB in subroutine get_namelist (qm2_extern_gau_module)
&gau namelist read error
Please check your input.
I have seen similar problem
http://archive.ambermd.org/201704/0394.html
Where Prof. David Case has suggested using quotes, I have used that also but sill it does not work.
My input
cat > mdin << EOF
Minimization of B4M_QM_MM all atoms
&cntrl
imin=1, maxcyc=1000,
ntc=1, ntf=1, ntb=1, ntpr=5,
ifqnt=1
/
&qmmm
iqmatoms=2077,2078,2079,2080,2081,2082,2083,2084,2085,2086,2087,2088,2089,2090,2091,5310,5311,5312,5313,5314,5315,5316,5317,5318,5319,5320,5321,5322,5323,5324,5325,5326,5327,5328,5329,5330,5331,5332,5333,5334,5335,5336,5337,5338,5339,5340,5341,5342,5343,5344,5345,5346,5347,5348,5349,5350,5351,5352,5353,5354,5355,5356,5357,5358,5389,5390,5391,5392,5393,5394,5395,5396,5397,5398,5399,5400,5401,5402,5403,5404,5405,5406,5407,5408,5409,5410,5411,5412,
qmcharge=0,
qm_theory = 'EXTERN',
qmshake=0,
spin=1,
qm_ewald=0, qm_pme=0,
diag_routine=0,
writepdb=1
/
&gau
mem =‘25GB’
!method=‘B3LYP’,
!basis=‘6-31G**’,
gms_version=09.e.01,
use_template=1,
num_threads=14,
/
EOF
Any suggestion will be highly appreciated.
Thanking you,
-AT
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Received on Fri Jan 05 2018 - 12:00:02 PST
