VMD-L Mailing List

From: Edward Lyman (edward.lyman_at_gmail.com)
Date: Fri Jul 15 2011 - 14:34:48 CDT

Hi all,

I have built a micelle with 100 or so neutral detergent molecules. I
have checked the charge on each detergent molecule, it is ~10**-16e. I
built a water box around it, and then tried to use the autoionize
plugin to add 0.150 mM NaCl. After adding ions, the plugin complained
that the system has a non integer charge. For some reason 394 Cl ions
were added, and 27 Na. Any thoughts on what I'm doing wrong? Been
banging my head on the wall for a day over it...

Best,
Ed

ps --- I am using vmd 1.9