Dear all,
Sorry that I followed the old thread and it might be just a silly
question, but where can I find the geometric structures of the
bis-napthyl conformers? I found x,y,z values in the .out files but it
seems that the unit is neither angstrom or bohr?
Best wishes,
Xing
On 9/3/2015 2:10 PM, CHAMI F. wrote:
> Dear all,
>
> I am looking into the example for RESP Charge fitting for bis-napthy, I would like to know how the bis_1.in
> and bis_2.in were generated ...
>
> it is very tedious for a multiconformational charge fitting to generate as many input files --
> any tools out there
>
> Many thanks
> Fatima
>
> /usr/local/amber14/AmberTools/examples/resp_charge_fit/bis-napthyl
> bis_1_calc.esp bis_1.in bis_1.pch bis_2.in bis_2.pch Run.resp
> bis_1.chg bis_1.out bis_2.chg bis_2.out bis_esp.dat
>
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Received on Wed Oct 14 2015 - 08:30:03 PDT
