Re: [AMBER] His getting protonated to HIP

From: Thakur, Abhishek <axt651.miami.edu>
Date: Thu, 20 Jul 2017 22:52:27 +0000

Because His is inmy active site. So charge is differing

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________________________________
From: Hai Nguyen <nhai.qn.gmail.com>
Sent: Thursday, July 20, 2017 11:32:49 AM
To: AMBER Mailing List
Subject: Re: [AMBER] His getting protonated to HIP

Why do you need to do that?
Hai

On Thu, Jul 20, 2017 at 6:27 PM Thakur, Abhishek <axt651.miami.edu> wrote:

> Hi,
>
> I am trying to make a complex file of my system and ligand, unfortunately,
> all my HIS is getting protonated and getting converted to either HIE or HIP.
>
>
> I was wondering is there any way to prevent this? or I can delete
> hydrogens from HIP to make it HIS in my prmtop and inpcrd file?
>
>
>
> Thanking you,
>
> -Abhishek
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Received on Thu Jul 20 2017 - 16:00:04 PDT