Re: [AMBER] problem with sulphur

From: FyD <fyd.q4md-forcefieldtools.org>
Date: Mon, 03 Oct 2011 13:31:34 +0200

Dear pancham lal gupta,

> in cytochrome P-450 ,heme is bounded to cysteine,there is iron sulphur bond
> after running tleap , i get hydrogen added sulphur which should be
> deprotonated,
>
> what is the atom type of sulphur in heme cysteine bound system?
> what is the three letter code of such cysteine?

It is likely you will have to create your own atom type and three letter code.

regards, Francois



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Received on Mon Oct 03 2011 - 05:00:03 PDT
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