[gmx-users] Spherical Position Restrain from the center of the Box

Ricardo O. S. Soares ross_usp at yahoo.com.br
Wed Nov 30 18:02:11 CET 2011

Hello dear GMX Users,

Through scripting, I have an itp-like file to restrain all atoms that are NOT within a 30 angstroms radius from the center (a trimmer + water + ions).
This selection includes both protein and solvent atoms, which may be a problem when assigning this selection to the TOP file.
Is there a way to include this whole selection into the top file directly? Where/how could that be? 

I've searched for solutions for a while, with no avail.



 Ricardo O. S. Soares , PhD Student.
Group of Biological Physics - Department of Physics & Chemistry
Faculty of Pharmaceutical Sciences at Ribeirão Preto - University of São Paulo.  
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