Hi everyone,
I was going through the amber16 manual and I have found that this
use_template Determine whether or not to use a user-provided template file for running external programs. (De- fault: use_template = 0)
It seems a little bit unclear to me as 0 means it will use a user-provided template or 1 means it will use a user-provided template?
As I am using a script for minimization
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= ****
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**‘,
num_threads = 16,
use_template = 0,
/
EOF
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
%chk=gau_job.chk
%NProcShared=16
%mem=256MB
#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,
-ABhishek
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jan 10 2018 - 09:00:02 PST
