On Sun, Apr 12, 2015, Carlos Romero wrote:
>
> The calcium.frcmod is:
>
> carlos.carlos-HP-G42-Notebook-PC:~/amber14/bin$ cat ioncalcio.frcmod
> remark goes here
> MASS
> Co2+ 0.000 0.000 ATTN, need revision
>
> BOND
>
> ANGLE
>
> DIHE
>
> IMPROPER
>
> NONBON
> Co2+ 0.0000 0.0000 ATTN, need revision
OK: you should use the Ca+2 ions defined in atomic_ions.lib: antechamber won't
help you here (it is for organic molecules). If you used the frcmod file
above, nothing good could happen, since you have zero vdW parameters for your
ion.
....dac
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Received on Sun Apr 12 2015 - 20:00:04 PDT
