Hi everyone,
I am trying to run a qm/mm simulation using sander and Gaussian. This is my
input (qm.in) to sander:
Testing tutorial on website for QMMM with Gaussian
&cntrl
imin=0,nstlim = 0, !do not run a minimization or MD run
ntb=2, !constant pressure periodic boundary conditions
ntf=2,ntc=2,
cut=10.0, !8 ang classic bond cutoff
ntp=1,
ifqnt=1 !switch on QM/MM
&end
&qmmm
qmmask='.FFF-TTT',
qmcharge=0,
qm_theory='EXTERN',
qmcut=10.0,
qm_ewald = 0 !Use a real-space cutoff for QM-QM and QM-MM long range
interactions.
&end
&gau
method = 'B3LYP',
basis = '6-31G* Freq',
&end
And I run it using the command:
sander -O -i qm.in -o qm.out -c f3302c2.inpcrd -p
simbox.prmtop -r qm.rst
Using this input, sander creates an input to Gaussian that looks like this:
%chk=gau_job.chk
%NProcShared=1
%mem=256MB
#P B3LYP/6-31G* Freq SCF=(Conver=8) NoSymm Charge Prop=(Field,Read)
Gaussian run using SANDER external interface.
0 1
C -1.6409999999999993 -0.5939999999999998
0.9640000000000011
C -0.5669999999999994 -0.6369999999999999
-0.0679999999999989
C 0.6870000000000005 0.1110000000000001
0.4290000000000010
C 1.7070000000000005 0.2850000000000001
-0.6149999999999989
...
As you can see, the first line specifies the checkpoint file name that
Gaussian will create. I cannot change the name after the input file is
created but before it is run through Gaussian.
I am running the command several times through a loop so it is very
important that all the files created are unique so that I don't have things
being overwritten.
My question is: is there a flag that I can put in my sander command that
will allow me to change the checkpoint file name before the Gaussian input
is created?
Any help will be appreciated.
Thanks,
--
Aseel Bala Ahmed
PhD Candidate, Chemical Engineering
Michigan State University
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Oct 27 2016 - 09:30:05 PDT
