[AMBER] editing checkpoint name

From: Aseel Bala <balaahme.msu.edu>
Date: Thu, 27 Oct 2016 12:11:50 -0400

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
 
 
 
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Received on Thu Oct 27 2016 - 09:30:05 PDT
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