[gmx-users] how to write in a script?

[Chandan Choudhury]

Dear Albert,

You can have a look at the following page
http://www.gromacs.org/Documentation/How-tos/Using_Commands_in_Scripts

Chandan


On Thu, Aug 7, 2014 at 4:29 PM, Albert <mailmd2011 at gmail.com> wrote:

> Hello:
>
> I am trying to make a workflow of system building steps of gromacs.
> However, many steps require interactive input such as:
>
> genion, make_ndx
>
> the genion can be done with echo:
>
> echo 15| ${genion} -s Complex_b4ion.tpr
>
> However, when I try to run:
>
> echo 1|14 make_ndx -f input.pdb
>
> However, it doesn't work for the above command.
>
> Does anybody have any idea how can we write make_ndx in a script?
>
> thx a lot
>
> Albert
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-- 

--
Chandan Kumar Choudhury
National Chemical Laboratory, Pune
India

*"All work and no play makes Jack a dull boy...”*