http://ambermd.org/tutorials/advanced/tutorial20/mcpbpy_heme.htm
AMBER tutorial for parameterizing heme.
On Fri, Apr 14, 2017 at 13:50 Thakur, Abhishek <axt651.miami.edu> wrote:
> But bond command will form hydrogen bond, I want a coordinate bond
>
> Sent using OWA for iPhone
> ________________________________
> 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 - 14:30:02 PDT
