Re: [AMBER] counterions_automatic

From: Matias Machado <mmachado.pasteur.edu.uy>
Date: Sun, 05 Aug 2018 17:31:24 -0300 (UYT)

Dear Antonio,

The answer is no... you have to calculate the right number of ions yourself

The complete list of available options for each command is described in the manual or can be accessed by typing "help command_name" at leap console.

Best,

Matías

------------------------------------
PhD.
Researcher at Biomolecular Simulations Lab.
Institut Pasteur de Montevideo | Uruguay
[http://pasteur.uy/en/laboratorios-eng/lsbm]
[http://www.sirahff.com]

----- Mensaje original -----
De: "Antonio Amber Carlesso" <antonio.amber.carlesso.gmail.com>
Para: amber.ambermd.org
Enviados: Domingo, 5 de Agosto 2018 12:56:50
Asunto: [AMBER] counterions_automatic

Hi all,

In tleap, Is there any flag that I can add to this line code to reach a
final concentration of 0.154 M by adding Na+/Cl- counterions?



addions2 mol NA 0



thank you!



Antonio
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Received on Sun Aug 05 2018 - 14:00:03 PDT