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 - 09:53:00 PDT
