It seems that this esp.in file is not prepared correctly.
It has many zero's in place of x,y,z positions for espot points,
and electrostatic potentials (first column) should be of the order of magnitude
smaller (and non-zeros).
Something is wrong with extracting properly espots from Gamess outputs.
You can do that using PyRED program.
Piotr
August 19 2015 5:47 AM, "Mahmood Jasim" <ddfd09.gmail.com> wrote:
>
> esp.in
> <https://drive.google.com/file/d/0B2P4Qp842kSiY0tHZ2JnQzI0NGM/view?usp=drive_web>
> Hi Amber Users
>
> I have problems with RESP fitting. I am using GAMESS to generate the
> electrostatic grid for my ligand and I am using the "Run.resp" script
> (attached) to generate the input files for RESP (resp.in and esp.in
> attached). I then run RESP using:
>
> resp -i resp.in -o resp.out -e esp.in
>
> I do get the out file (resp.out attached) but the charges are so extreme
> ranging from -21 to 21 although the electrostatic grid has been generated
> by an optimisation calculation in GAMESS. Also when I use a programme
> called Molby to assign the charges, the latter gives mereasonable values
> for the charges.
>
> I cannot use Molby because I have a cap attached to my molecule composed of
> the final 5 atoms. I modified the resp.in file (resp_cap.in attached) to
> fix the charges of the cap according to their values in the Amber
> forcefield and created a file for the fixed charges of the cap (SCH3_cap
> attached) and ran RESP as:
>
> resp -i resp_cap.in -o resp_cap.out -e esp.in -q SCH3_cap.qin
>
> The file shows this "not enough (possibly none) q0 are given in file
> ESP.Q0, so the remaining old ones will be used." and the charges of the cap
> atoms are fixed to zero.
>
> Could anyone please help me with this?
>
> Best Regards,
> Mahmood Jasim
>
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Received on Wed Aug 19 2015 - 14:00:03 PDT
