Dear Adrian
Thank you for your reply. I have changed as you suggested:-
Minimization with Cartesian restraints for the solute
&cntrl
imin=1, maxcyc=100000,
ntmin=1, ncyc= 10000,
ntpr=5,
ntr=1,
&end
Group input for restrained atoms
25.0
RES 1 492
END
END
But getting the same error message as below:-
At line 300 of file set.F90
Fortran runtime error: Bad value during integer read
I have tested the input on already working topology and coordinate files
but still getting the same.
What else should I look for?
Regards
Sadaf
On Fri, 9 Jul 2021 at 18:51, Adrian Roitberg <roitberg.ufl.edu> wrote:
>
> I am not sure, but start by moving your &end line one space to the left
> to be aligned with your &cntrl line.
>
> Adrian
>
> On 7/9/21 9:48 AM, Sadaf Rani wrote:
> > [External Email]
> >
> > Dear Amber users
> > I am getting an error of "Fortran runtime error: Bad value during integer
> > read" while running minimization. I am giving following command:-
> > sander -O -i min1.in -o min1.out -p complex_wild.prmtop -c
> > complex_wild.inpcrd -r min1.rst -ref complex_wild.prmtop
> >
> > Min1.in is as follows:-
> > Minimization with Cartesian restraints for the solute
> > &cntrl
> > imin=1, maxcyc=100000,
> > ntmin=1, ncyc= 10000,
> > ntpr=5,
> > ntr=1,
> > &end
> > Group input for restrained atoms
> > 25.0
> > RES 1 492
> > END
> > END
> >
> > What is wrong in input that I am getting this error?
> > Any suggestions would be appreciated, please.
> > Regards
> > Sadaf
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> > AMBER.ambermd.org
> >
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>
> --
> Dr. Adrian E. Roitberg
> V.T. and Louise Jackson Professor in Chemistry
> Department of Chemistry
> University of Florida
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>
>
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Received on Fri Jul 09 2021 - 07:00:03 PDT
