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 - 13:00:03 PDT
