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Hi all,
<p>I want to energy minimize a structure (two proteins + 4 ligands) in
a water box (dodecahedron). The total charge is not 0. what should I do
better:
<br>- add the ions I need to avoid this charge.
<br>- add as negative ions as positive charges I have (Asn, Gln in the
protein and positive charges in the ligands) and as positive ions as negative
charges (Glu, Asp in the protein and ligands), so the total charge will
be 0.
<p>Thanks in advance,
<br>Cheers,
<br>Ruben
<pre>--
___________________________________________
Rubén Martínez-Buey. PhD student
Protein Function and Structure Dept. Lab. 352
Centro de Investigaciones Biológicas (CIB-CSIC)
C/ Velázquez, 144, 28006 MADRID (SPAIN)
Tlf: +34-91-561 18 00 ext. 4380
Fax: +34-91-562 75 18</pre>
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