On Thu, Jul 14, 2016, Anna Cebrian Prats wrote:
>
> I have performed a HF calculation in order to obtain a gesp file.
> This file I have used antechamber to obtein a 'ac' file.
> With this file I want to obtain a prepi file and his corresponding frcmod
We would need to know what antechamber command you used to obtain the ac
file. But, if you are happy with the charges and atom types in the ac file,
antechamber can do file format conversions, e.g.:
antechamber -fi ac -i <file.ac> -fo prepi -o <file.prepi>
The parmchk2 program can then be used to obtain the frcmod file.
However, I'm concerned about what you wrote:
1. 'ac' files are generally only intermediates created by antechamber; most
workflows never deal with these files directly. This is why I am wondering
how you obtained the ac file, and why.
2. The prepi format is only there for backwards compatibility. Consider
using mol2 instead. For example, you can directly visualize mol2 files in
most visualization programs, and it is much easier to understand (and
potentially modify) the information in them.
...dac
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Received on Thu Jul 14 2016 - 05:00:04 PDT
