[gmx-users] Passing group of solvent molecules by argument in genion

[Marco Rougeth]

That's the answer! Thank you Justin.

Marco.


2014-07-09 14:25 GMT-03:00 Justin Lemkul <jalemkul at vt.edu>:

>
>
> On 7/9/14, 8:46 AM, Marco Rougeth wrote:
>
>> Hello people,
>>
>> is there any way of pass what group of solvent I want to use in *genion*?
>>
>> I'm creating a non-interactive script that calls genion, any thoughts
>> about
>> how I would solve it?
>>
>>
> genion works like any other command in that regard.
>
> http://www.gromacs.org/Documentation/How-tos/Using_Commands_in_Scripts
>
> Using group names here is the easiest way to go, e.g.
>
> echo "SOL" | genion ...
>
> -Justin
>
> --
> ==================================================
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> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
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> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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