Set exact molarity in cell

From: Stephan Grein (grein_at_informatik.uni-frankfurt.de)
Date: Thu Aug 28 2014 - 09:08:42 CDT

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Dear NAMD users,

if I add with the "Add Ions Extension" in VMD ions (set salt
concentration to e. g. 0.15 M / l and neutralize system)
I get ions inserted in my cell (e. g. CaCl2).

However, if I calculate the cell volume, and count the number of ions
VMD inserted in my PDB file,
I do not arrive at the same molarity as i specified, but i'm slightly
off the exact concentration.

Is this to be expected? Or am I'm doing something wrong?

Best,
Stephan

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