On Fri, Jan 02, 2009, oguz gurbulak wrote:
>
> For example, for n-dodecane, I tried
> to generate a mol2 file by hand. I
> attached the mol2 file to the mail. I arraged the charges for C-H and
> C-H-H interactions and then I erased H atoms. All
> the charges in the file is zero. Then I tried
> to generate a prep file, but I got this message in below. Could you
> help me to generate prep file from the mol2 file?
First, you can't use antechamber -- it won't work for united atoms!
Second, why do you need a prep file? You can load mol2 files into LEaP.
The "prep" format is going away at some point, and should no longer be
needed for anything but the most arcane tasks.
...dac
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Received on Sun Jan 04 2009 - 01:09:53 PST
