Re: [AMBER] ion concentration 150mM NaCl in

From: Ben Roberts <>
Date: Thu, 11 Nov 2021 19:30:15 +1300

Hello King,

In general, the instructions for what you want to do are here:

Whether you use solvateBox or solvateOct or some other method to add
your water box, you will need to take note of the volume of the
resulting water box. As you can see on the tutorial page, it prints out
a volume in cubic Angstroms.

You will then need to convert from mM to particles per unit cell. I
trust you will find this a simple calculation.

If the number of particles per unit cell is N, then:

 * Number of chloride ions to add = N
 * Number of sodium ions to add = N + 12

Does that make sense?

Ben Roberts

On Wed, 2021-11-10 at 22:11 -0800, King Wu wrote:
> Hello AMBER,
> My system has -12 charge, and I wonder how I can make my system with ion
> concentration 150mM NaCl in the system preparation using Tleap?
> _______________________________________________
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Received on Wed Nov 10 2021 - 23:00:02 PST
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