Re: [AMBER] How to add KCl cellular concentration.

From: Maria Nagan via AMBER <amber.ambermd.org>
Date: Thu, 7 Mar 2024 10:58:36 -0500

Hi,

You should figure out what concentration of KCl you want and modify the calculation accordingly (e.g. do you want 200 mM KCl, etc.).

Then when you add ions, use K+ instead of Na+ in the input. <https://ambermd.org/tutorials/basic/tutorial7/index.php#Use_LEaP_to_Build_a_Protein_System_in_Explicit_Solvent>

Maria

> On Mar 7, 2024, at 10:50 AM, Sayan Poddar via AMBER <amber.ambermd.org> wrote:
>
> Dear AMBER developers and Users,
>
> I have followed the below mentioned amber tutorial for adding 150 mM of
> cellular NaCl concentration.
>
> https://ambermd.org/tutorials/basic/tutorial8/index.php
>
> But I want to add KCl instead of NaCl, so what changes in calculation needs
> to be done?
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Received on Thu Mar 07 2024 - 08:30:02 PST