[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
  imin=1, maxcyc=1000,
  ntc=1, ntf=1, ntb=1, ntpr=5,
  qm_theory = 'EXTERN',
  qm_ewald=0, qm_pme=0,
  mem =‘25GB’

Any suggestion will be highly appreciated.

Thanking you,

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Received on Fri Jan 05 2018 - 12:00:02 PST
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