Hi,
Just to add on a few things to Hector's reply from when I went down a
similar rabbit hole with RESP-
If I’m reading this correctly I can safely skip the "6/33=2” part as this
> is indeed no longer used
>
Sort of- I think 'officially' Gaussian moved it to 6/50=1 at some version
(g09 c? g16?), but depending on what version of Gaussian and how you're
doing RESP, you do still use 6/33=2. The RED server by FYD uses 6/33=2, and
if you do the manual RESP way by
espgen -i g09.log -o g09.dat
resp -O -i resp.in -o resp.out -q resp.qin -e g09.dat
Then you need to have the 6/33=2 flag also. I heard there's an actual
reference for it in one of the old Gaussian programmer manuals, but I've
never gotten my hands on one to actually check.
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
>
I think in a sense- if you're doing nucleic acids (maybe also protein
residues?) then it's generally recommended to use the default 6/41, 6/42,
6/43 values to be in line with the Cornell charges.
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
>
I'd double check, but I think with the -c rc option is to read in charges
from the Gaussian output directly without doing any RESP fitting, while the
-c resp is doing RESP, but I can't recall if it follows the same pipeline
as Cornell.
Best,
Kenneth
On Wed, Apr 28, 2021 at 8:49 AM Gustaf Olsson <gustaf.olsson.lnu.se> wrote:
> 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 - 09:00:03 PDT
