AMBER Archive (2004)

Subject: AMBER: add charge error message: Number of electrons is odd

From: berry1027 Eric (osila1027_at_yahoo.com)
Date: Fri Oct 22 2004 - 03:45:30 CDT

Dear all, When I run the following command " antechamber -i btn.pdb -fi pdb -o btn.prepin -fo prepi -cc bcc", it happen the error message:
Total number of electrons:129; net charge:0
Number of electrons id odd: 129
Please check the total charge and your -nc flag.
 
I run the amber8 built-in test file (tp.pdb), and everythinf is ok. Could anybody give me a suggestion? The btn.pdb is attached.
 
ATOM 1 O1 BTN 1 28.166 14.002 -9.656 1.00 0.00
ATOM 2 C1 BTN 1 29.358 14.324 -10.019 1.00 0.00
ATOM 3 O2 BTN 1 29.922 13.832 -10.953 1.00 0.00
ATOM 4 C2 BTN 1 29.913 15.098 -8.844 1.00 0.00
ATOM 5 H21 BTN 1 29.173 15.057 -8.045 1.00 0.00
ATOM 6 H22 BTN 1 30.044 16.132 -9.164 1.00 0.00
ATOM 7 C3 BTN 1 31.225 14.630 -8.272 1.00 0.00
ATOM 8 H31 BTN 1 31.633 15.476 -7.718 1.00 0.00
ATOM 9 H32 BTN 1 31.867 14.412 -9.126 1.00 0.00
ATOM 10 C4 BTN 1 31.327 13.461 -7.371 1.00 0.00
ATOM 11 H41 BTN 1 30.888 12.595 -7.866 1.00 0.00
ATOM 12 H42 BTN 1 30.777 13.673 -6.454 1.00 0.00
ATOM 13 C5 BTN 1 32.806 13.138 -7.008 1.00 0.00
ATOM 14 H51 BTN 1 33.215 13.928 -6.378 1.00 0.00
ATOM 15 H52 BTN 1 33.402 13.054 -7.917 1.00 0.00
ATOM 16 C6 BTN 1 32.820 11.839 -6.268 1.00 0.00
ATOM 17 H61 BTN 1 32.201 11.232 -6.928 1.00 0.00
ATOM 18 C7 BTN 1 34.196 11.214 -6.037 1.00 0.00
ATOM 19 H71 BTN 1 34.423 10.741 -6.993 1.00 0.00
ATOM 20 N1 BTN 1 35.223 12.153 -5.667 1.00 0.00
ATOM 21 HN1 BTN 1 35.502 13.006 -6.268 1.00 0.00
ATOM 22 C10 BTN 1 35.796 11.849 -4.490 1.00 0.00
ATOM 23 O3 BTN 1 36.706 12.494 -3.918 1.00 0.00
ATOM 24 N2 BTN 1 35.228 10.761 -3.949 1.00 0.00
ATOM 25 HN2 BTN 1 35.522 10.327 -3.005 1.00 0.00
ATOM 26 C8 BTN 1 34.158 10.236 -4.802 1.00 0.00
ATOM 27 H81 BTN 1 34.303 9.181 -5.036 1.00 0.00
ATOM 28 C9 BTN 1 32.784 10.340 -4.139 1.00 0.00
ATOM 29 H91 BTN 1 32.867 10.208 -3.060 1.00 0.00
ATOM 30 H92 BTN 1 32.104 9.590 -4.544 1.00 0.00
ATOM 31 S BTN 1 32.206 12.000 -4.533 1.00 0.00

                
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  • application/octet-stream attachment: btn.pdb
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