Hi, I guess this is because the resp input files do not have correct net
charge. You may first extract esp from gaussian output file with espgen,
then generate an ac file with antechamber without charge flag, and then
generate resp input files with respgen, and check the net charges in resp
input files and run resp, finally run antechamber to get prep input file
(read in the ac file as well as the resp charges with -c rc flag). Please
go to antechamber web page for details.
Best
Junmei
===============================================================
Dr. Junmei Wang
Chemistry & Biophysics
Encysive Pharmaceuticals
7000 Fannin, Houston TX 77030
Tel: 713-5786649
Email: jwang.tbc.com
Homepage: Http://sigyn.compchem.ucsf.edu/members/jmwang/index.html
===============================================================
owner-amber.scripps.edu wrote on 05/19/2004 03:27:24 AM:
> Dear All Amber User
> I used antechamber to generate the RESP charges for the prepin file for
> my molecule which have the protonated-N atom in molecule.(N+) Then, I
> obtained very strange RESP charges for each atoms as indicated below
> especially the minus charges for Hydrogen atoms.
> here is the title for Gaussian98 input file to run charges :
> %mem=30MW
> #p hf/6-31G* SCF=tight Test Pop=MK , iop(6/33=2) iop(6/42=6) sp
> -- RESP charge --
> +1 1
> Then, this is the prepin file obtained from antechamber generated RESP
> charges.
> 0 0 2
> This is a remark line
> molecule.res
> MOL XYZ 0
> CORRECT OMIT DU BEG
> 0.0000
> 1 DUMM DU M 0 -1 -2 0.000 .0 .0 .00000
> 2 DUMM DU M 1 0 -1 1.449 .0 .0 .00000
> 3 DUMM DU M 2 1 0 1.522 111.1 .0 .00000
> 4 C15 CT M 3 2 1 1.540 111.208 180.000 2.884
> 5 H18 HC E 4 3 2 1.090 24.711 -35.260 -0.873
> 6 H19 HC E 4 3 2 1.090 99.929 -148.323 -0.873
> 7 H20 HC E 4 3 2 1.091 91.629 101.856 -0.873
> ...
> 44 C9 CT M 41 39 37 1.525 103.273 100.908 2.400
> 45 H10 HC E 44 41 39 1.091 112.107 154.298 -1.392
> 46 H11 HC E 44 41 39 1.092 110.508 -81.231 -1.392
> 47 C10 CT M 44 41 39 1.523 100.652 34.976 4.566
> 48 H12 HP E 47 44 41 1.086 110.838 -163.545 -1.586
> 49 H13 HP E 47 44 41 1.091 108.839 77.479 -1.586
> 50 N2 N3 M 47 44 41 1.481 107.389 -39.606 0.316
> 51 H14 H E 50 47 44 1.070 81.945 -178.667 -0.460
>
> Therefore, If anyone have faced the same problem or any suggestions for
> this please help me. Or, this is the limitation or error to generate
> the RESP charge by antechamber for the protonated-molecule.
> Thank you very in advance.
> Best regards
> suwipa saen-oon
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Received on Wed May 19 2004 - 23:53:00 PDT
