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. Thanks, --- 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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