AMBER Archive (2009)

Subject: Re: [AMBER] please help me out

From: David A. Case (
Date: Thu Apr 09 2009 - 06:46:12 CDT

On Thu, Apr 09, 2009, bharat lakhani wrote:

> I am currently working on *CYTOCROME P 450
> ENZYME*which contain one porphyrin along with iron atom in its active
> site.While
> running its not considering that iron-porphyrin part.what i am thinking is
> there is no parameters for iron-porphyrin system.I have already collected
> litrature which contains all parameters regarding this system.I do not
> understand where should i add this i want to know what i have
> to do next step.I appreciate that if some one please help me out through
> this problem.

There are skeleton heme files in $AMBERHOME/dat/contrib/heme. That
should get you started. Then you could replace the parameters in those
files with the ones you found in your literature search (since the
actual values in those files are quite old by now.)


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