Check your input charges (mopac, gaussian, ...) for antechamber and
the mol2 output from antechamber. You can asing sybyl at types and
check molecules with pymol, then you can both see in 3D your molecule
and edit your mol2 (more,less,vi, ...) in order to compare.
At the end you'll see the job done by antechamber (sybyl at types for mol2
in this case). I attack you a pdf with the mol2 format described.
JJ
Ex:
ATOM NO. TYPE CHARGE
1 O -0.3032
2 C 0.2887
3 O -0.1063
4 C -0.4733
5 H 0.2012
Antechamber output:
[...]
.<TRIPOS>ATOM
1 O01 -3.2620 0.1060 0.8470 O.2 1 UNK -0.3032
2 C02 -2.0330 0.1060 0.8470 C.2 1 UNK 0.2887
3 O03 -1.3670 1.3060 0.8470 O.3 1 UNK -0.1063
4 C04 -1.1110 -1.0780 0.8860 C.3 1 UNK -0.4733
5 H05 -1.7480 -2.0020 0.8810 H 1 UNK 0.2012
[...]
2007/4/23, Jardas sucuriba <jarda_s.hotmail.com>:
>
> Hi
>
> Could someone please confirm if in the mol2 format (generated by the
> antechamber) the charges are in the last column?
>
> Thanks in advance
> Jardas
>
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Received on Wed Apr 25 2007 - 06:07:16 PDT
