AMBER Archive (2009)

Subject: [AMBER] Xleap - solvatebox - counterions

From: Arnaud (arnaud_at_lcc-toulouse.fr)
Date: Fri Jan 30 2009 - 04:44:58 CST

Dear users,

I use xleap on amber10 package and I am quite surprise by some results.
If I solvate (solvatebox test TIP3PBOX 10) my molecular system previously
neutralized with Na+ counterions (addions test Na+ 0) the number of water
residues added is 5824.
If I solvate the same molecular system previously neutralized with K+, the
number of water residues increase to 7846.

With xleap on amber9 package, these values are different respectively 4674
and 5183.

Why all these differences, where is the mistake ?

Thanks a lot

Philippe

___________________________________________________________________
CNRS / Laboratoire de Chimie de Coordination 

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