Thank you for your reply Hector
If I’m reading this correctly I can safely skip the "6/33=2” part as this is indeed no longer used.
Regarding the other options, it is basically open for modification. I have tried using different combinations of 6/41 and 6/42 with varying success. For the most part only minor differences are observed while for some structures I get non-zero net-charge when increasing the level of detail.
I did try
> [empty line]
> somefilename.gesp
> [empty line]
As this was defined in the online documentation, though no output was produced even though 6/50=1 was defined. This is a bit of a surprise, I’ll have to figure this out somehow.
Assuming I manage to produce the “gesp” file, what would the syntax look like for antechamber execution compared to using “ -i g09.log -fi gout”?
Modifying this:
antechamber -i g09.log -fi gout -o file.prep -fo prepi -c resp -nc 0
Is this what I am looking for, where charge method should still be resp or rc?
antechamber -i [???] -fi [???] -ge g09.gesp -o file.prep -fo prepi -c [???]-nc o
Are there any benefits from using a gesp file compared to the log file as suggested above?
Thank you again and best regards
// Gustaf
> On 28 Apr 2021, at 14:30, Hector A. Baldoni <hbaldoni.unsl.edu.ar> wrote:
>
> Dear Gustaf
>
> My two cents,
>
>> Exploring the ever ending alternatives regarding generation RESP
>> charges I found a number of things peculiar and I though I’d ask.
>>
>
>> I suppose that the 41/42 are not set in stone and can be changed?
>
> You can left IOp(6/41=10,6/42=17) but in expense of coarse grain esp
> grading calculation (defaults are 4 layers and 1 point charge by unit
> area by layer, respectively)
>
>> However, I cannot find the documentation for 6/33=2, as it reads “do
>> not change” I assume it is important though is this still applicable
>> or has this changed?
>
> 6/33=2 is deprecated from G03.
>
>> As I am unable to figure out how to actually get this file written,
>> this might be a good think. Assuming that this would work, "using
>
> Try some like the follow:
>
> %NProcShared="NUMBER PROCESSES"
> %mem="AMOUNT MEMORY"MB
> %chk="PATH TO SAVE CHK FILE"
> #p HF/6-31G* SCF=Tight Pop=MK IOp(6/50=1)
> [empty line]
> "SOME TITLE"
> [empty line]
> "CHARGE" "MULTIPLICITY"
> "ATOM" "X" "Y" "Z"
> "..."
> [empty line]
> "NAME OF ESP FOR ANTECHAMBER".gesp
> [empty line]
>
> Greeting,
> Hector
>
>
> --
> --------------------------------------
> Dr. Hector A. Baldoni
> Profesor Titular (FQByF-UNSL)
> Investigador Adjunto (IMASL-CONICET)
> Area de Quimica General e Inorganica
> Universidad Nacional de San Luis
> Chacabuco 917 (D5700BWS)
> San Luis - Argentina
> hbaldoni at unsl dot edu dot ar
> Tel.:+54-(0)266-4520300 ext. 6157
> --------------------------------------
>
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Received on Wed Apr 28 2021 - 06:00:04 PDT
