Re: [AMBER] About -dr option in Antechamber

From: Alan <>
Date: Wed, 10 Jul 2019 18:25:35 -0300

Thanks David,

We also find we can run acdoctor standalone we grap the warnings. Still
mulling with my options. Your suggestion for running twice was my first
idea too, but then I am just lazy to change my code to handle that.

BTW, I found a typo in (ingnor):

"BUT, You may safely *ingnor* the warnings if your input molecule uses atom
names or element as atom types"

Best regards,

On Wed, 10 Jul 2019 at 13:34, David Case <> wrote:

> On Wed, Jul 10, 2019, Alan wrote:
> >
> >Now that I am familiar with acdoctor, I would like to make a suggestion.
> >
> >I still would like to be able to run antechamber with acdoctor on but not
> >exiting the programme, something that would still generate the topologies
> >but with all the acdoctor warnings, e.g.
> >
> >-dr ok (print warning but go ahead anyway)
> Why not just run antechamber twice, the second time with "-dr n" to turn
> off acdoctor checking (assuing that acdoctor led to a program exit on
> the initial run)?
> That said, your suggestion is a reasonable one.
> ....dac
> _______________________________________________
> AMBER mailing list

Wanna help a great cause? Please:
And many thanks!
Alan 🚲🏊‍♂🏃‍♂🇧🇷🇫🇷🇬🇧
AMBER mailing list
Received on Wed Jul 10 2019 - 14:30:02 PDT
Custom Search