[AMBER] qm2_extern_gau_module

From: Thakur, Abhishek <axt651.miami.edu>
Date: Fri, 5 Jan 2018 19:46:50 +0000

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
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