From: Thakur, Abhishek <axt651.miami.edu>
Date: Wed, 10 Jan 2018 17:35:29 +0000

Hi everyone,

I am using a script for QM/MM/MD minimization but getting convergence problem
Convergence failure -- run terminated.

cat > mdin << EOF
Minimization of B4M_QM_MM all atoms
  imin=1, maxcyc=1000,
  ntc=1, ntf=1, ntb=1, ntpr=5,
  iqmatoms= ****
  qm_ewald=0, qm_pme=0,
  mem = ‘25GB’
  method = ‘B3LYP’,
  basis = ‘6-31G**‘,
  num_threads = 16,
  use_template = 0,

If I use use_template = 1, then my minimization crashes but it works well with use_template = 0,

Another question that I have is

As in my script I have given

  mem = ‘25GB’
  method = ‘B3LYP’,
  basis = ‘6-31G**‘,

but amber greates a gau_job.inp which has
#P BLYP/6-31G* SCF=(Conver=8) NoSymm Force Charge Prop=(Field,Read)

I have mentioned 25GB in my script still it is using 256MB and basis that I have given is 6-31G** but I can see it is applying 6-31G*

Moreover if I want to tell amber to use something else rather than

#P BLYP/6-31G* SCF=(Conver=8) NoSymm Force Charge Prop=(Field,Read)

How do I tell it and make certain changes in my script.

I will really appreciate any suggestion.

Thanking you,

AMBER mailing list
Received on Wed Jan 10 2018 - 10:00:02 PST
Custom Search