From: João Ribeiro (jribeiro_at_ks.uiuc.edu)
Date: Fri Oct 05 2018 - 13:44:31 CDT
Dear Agisilaos,
QwikMD was not designed to be used in the command line, so there is not
a proper implementation of the features in text mode. In the QM/MM webpage (
https://www.ks.uiuc.edu/Research/qmmm/) you can find some scripts on both
tutorials that can help you automate the preparation of your simulations.
Best
João
On Fri, Oct 5, 2018 at 11:26 AM Agisilaos Chantzis <
agisilaos.chantzis_at_gtn.ai> wrote:
> Dear all,
>
>
> I was wondering if someone can use QwikMD to set up QM/MM calculations,
> without resorting to the program's GUI. It would be quite valuable for
> scripting and automating the whole process.
>
> I would appreciate it if you could direct me to some documentation on
> ways that such a thing can be done.
>
>
> Sincerely,
>
>
> Agisilaos
>
>
-- ……………………………………………………... João Vieira Ribeiro Theoretical and Computational Biophysics Group Beckman Institute, University of Illinois http://www.ks.uiuc.edu/~jribeiro/ jribeiro_at_ks.uiuc.edu +1 (217) 3005851
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