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
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Received on Fri Jun 19 2015 - 14:30:03 PDT
