On Thu, Mar 20, 2014, CHRISTOPHER PATRICK MCNARY wrote:
>
> I've been trying to convert a .gesp file to .hin file using Antechamber
> but the .hin file is not in the correct format for hyperchem.
Try the attached patch to $AMBERHOME/AmberTools/src/antechamber/hin.c.
You can use the patch command or just apply it my hand. Type "make install"
in the antechamber directory to re-compile.
Thanks for the resport. I'm betting that you are the first person in two
decades to use the HyperChem option in antechamber.....
>
> Is there a simple way to update the "respgen" program that controls the
> output format?
This is a little confusing: it is antechamber itself, not respgen, that
outputs HyperChem files.
> I can manually change these things in a texteditor but it seem kind of
> silly when the program is supposed to do it correctly.
Aaaah...to be young again and have such faith in software.... :-)
...dac
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Received on Thu Mar 20 2014 - 11:30:03 PDT
