Hi,
See this: http://archive.ambermd.org/201004/0684.html
I think RESP expects a 5 column integer (i5) by default. Increasing this
limit and recompiling AmberTools has worked for me earlier. I wonder why
the default integer size is so small. It could easily be made larger or
free format by default.
Best regards,
Suman.
On Sat, Jun 20, 2015 at 2:47 AM, Neelanjana Sengupta <senguptan.gmail.com>
wrote:
> Hi Jason,
>
> Yes, there was an extra line. However, I am now getting this error:
>
> At line 575 of file resp.F (unit = 5, file = 'rit_resp.in')
> Fortran runtime error: Bad value during integer read
>
> There are no instructions on how many spaces to be left out, etc, so some
> info would be great. I could also send you the file if that's convenient.
>
> Thanks for the help,
> Neela
>
>
>
> On Fri, Jun 19, 2015 at 8:31 PM, Jason Swails <jason.swails.gmail.com>
> wrote:
>
> > On Fri, Jun 19, 2015 at 11:56 AM, Neelanjana Sengupta <
> senguptan.gmail.com
> > >
> > wrote:
> >
> > > Dear Amber experts,
> > >
> > > I am attempting a RESP charge derivation for an organic molecule; I am
> > > following the Amber Advanced tutorial 1:
> > > http://ambermd.org/tutorials/advanced/tutorial1/section1.htm
> > >
> > > After geometry optimization and Electrostatic potential calculation
> with
> > > Gaussian (steps i and ii), I created / obtained the three input files
> > (.esp
> > > from the gaussian output; .in; and .qin) as instructed in step iii, and
> > > then tried to run something like this:
> > >
> > > resp -O -i rit_resp.in -o rit_resp.out -p rit_resp.pch -t rit_resp.chg
> > -q
> > > rit_resp.qin -e cis2trns2.esp
> > >
> > > However, this did not produce the .pch and the .chg files. The output
> > just
> > > gave "Sorry, you must use namelist input", which was not very helpful.
> > >
> > > My inputs are exactly the same format as required in the tutorial.
> Could
> > I
> > > get some helpful pointers here?
> > >
> >
> > ​What does your rit_resp.in file look like?
> >
> > The error message "Sorry, you must use namelist input" is telling me that
> > the input file is not recognized as a valid Fortran namelist. The
> Fortran
> > namelist format goes something like this:
> >
> > &namelist
> > variable1 = something,
> > variable2 = something_else,
> > ...
> > /
> >
> > The / is needed to end the namelist (&end sometimes works, but / is
> better
> > in my experience). And the namelist needs to start with a &name (for any
> > *name* namelist). Note that you should generally leave the first line
> > blank on all Amber input files, as that's interpreted as a title and will
> > often be ignored.
> >
> > After that, make sure that the namelist name is correct (e.g., make sure
> > you typed "&cntrl" instead of some kind of mistake like "&ctnrl" or
> > something).
> >
> > HTH,
> > Jason
> >
> > --
> > Jason M. Swails
> > BioMaPS,
> > Rutgers University
> > Postdoctoral Researcher
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
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Received on Sun Jun 21 2015 - 06:30:02 PDT
