<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:14pt"><div style="RIGHT: auto"> Dear all,</div>
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<div style="RIGHT: auto">In an attempt to simulate the effect of adding calcium ion to the solvent</div>
<div style="RIGHT: auto">around my protein of interest, I wonder how to add Ca2+ ions in the </div>
<div style="RIGHT: auto">following cases (in GROMACS 4.5.4):</div>
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<div style="RIGHT: auto">1) adding Ca2+ ions randomly distributed in the solvent;</div>
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<div style="RIGHT: auto">2) adding Ca2+ such that it is initially restrained in vicinity of some </div>
<div style="RIGHT: auto">specified groups on the surface of my protein (I mean: something similar to</div>
<div style="RIGHT: auto">restraining the ligand in a search box during its docking to a receptor).</div>
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<div style="RIGHT: auto">Any valuable comments are highly appreciated.<VAR id=yui-ie-cursor></VAR></div></div></body></html>