Re: [AMBER] Give the correct charge to heme using antechamber

From: David Case <>
Date: Thu, 26 Jan 2017 12:11:44 -0500

On Thu, Jan 26, 2017, Matteo Uggeri wrote:
> my problem is that I can't assign to heme the correct charge using
> antechamber.

I guess I don't understand the question. Antechamber can't handle heme, since
it contains an iron atom that is not supported in antechamber.

I'd suggest starting with a heme library that has been used before, e.g.
from the contributed parameters database. If you are unhappy with those
charges (which are rather old), you could use MCPB or R.E.D. to generate
a new charge distribution.

[Developers: it would be great for someone to collect various heme libraries
from the literature, and submit them to the Manchester database (or somewhere


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Received on Thu Jan 26 2017 - 09:30:03 PST
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