AMBER Archive (2009)

Subject: Re: [AMBER] Iron 2+ parameters

From: Syed Tarique Moin (tarisyed_at_yahoo.com)
Date: Mon Feb 16 2009 - 10:25:34 CST


Hello,

It requires a lot of calculations. You need to develop force field parameters for this particular system. Developing this parameter, you need to read literature.This involve the quantum calculations including optimization and charge calculations.

Regards

--- On Mon, 2/16/09, Hrvoje BrkiŠ <hbrkic_at_mefos.hr> wrote:

From: Hrvoje BrkiŠ <hbrkic_at_mefos.hr>
Subject: [AMBER] Iron 2+ parameters
To: amber_at_ambermd.org
Date: Monday, February 16, 2009, 5:53 AM

Hi,

Does ayone know parameters of Fe2+ ion coordinated with 2 histidines,
glutamine, and aspecting coordination with water. I need .lib file, and
.frcmod file, or instructions how to make them.

Thank you,

Hrvoje Brkic

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