Re: Setting up QM/MM calculations with QwikMD without the GUI

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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