[AMBER] ions concenration

From: Carlos Romero <carlos.rom.74he.gmail.com>
Date: Thu, 30 Aug 2012 20:30:17 -0500

Dear all

I have a question regarding calculate the exact number of ions to reach a
certain salt concentration.

I have read in Amber mailing list that there is a perl script for this
purpose, but sincerely I do not know how to adapt it for my system.

I have read perl script and I have found a line where calculate the number
of molecules

$molecules = 6.022 * $volume * $molar / 10000;

my question is: Is there any posibilty to use this relation in order to
calculate number of molecules?

volumen of system is 1220641.148 Ał

molar concentration I need is 0.1

applying this relation I get:

$molecules = 6.022 * 1220641.148*(0.1) / 10000 = 734.722 molecules

of course I would change volumen if needed in order to reduce number of

is it feasible or do I need run th script? please does anyone could help

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Received on Thu Aug 30 2012 - 19:00:03 PDT
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