Re: [AMBER] coordinate bond between them and S and FE

From: Thakur, Abhishek <axt651.miami.edu>
Date: Fri, 14 Apr 2017 20:44:44 +0000

But bond command will form hydrogen bond, I want a coordinate bond

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________________________________
From: Marcos Serrou do Amaral <marcossamaral.gmail.com>
Sent: Friday, April 14, 2017 8:24:54 AM
To: AMBER Mailing List
Subject: Re: [AMBER] coordinate bond between them and S and FE

On Fri, Apr 14, 2017 at 3:18 PM, Thakur, Abhishek <axt651.miami.edu> wrote:

> Can you suggest me how to tell tleap to make it a coordinate bond. I am
> afraid as by giving a bond command it will form hydrogen bond with it.
>

You need to use 'bond' command between S and a carbon atom. If your S atom
has a hydrogen atom, you need to throw it away. I am not sure, but I think
it is possible to do it in leap.

Good luck! 
---
Marcos S.A.
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Received on Fri Apr 14 2017 - 14:00:02 PDT
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