AMBER Archive (2001)

Subject: Parmscan and iron parameters

From: Erlend Moldrheim (erlend.moldrheim_at_kj.uib.no)
Date: Fri Jan 19 2001 - 11:13:38 CST

Dear Amber users,

I'm planning to run molecular dynamics on a DNA/ iron-complex system.
To do this I need to develop parameters for the iron-complex. The complex
consists of two iron(II) hexacoordinated to nitrogen. We have the x-ray
structure available.
The plan is to run DFT-calculations to get the atomic charges and a ESP grid,
and then use RESP to fit the charges.
I'm wondering if any of you have experiences on this.
I'm also curious on the parmscan program mentioned in the paper:
J. Wang, P. Cieplak and P. Kollman, Jour. Comp. Chem., vol. 21, no. 12, 2000.
I couldn't find any hints on where to get the program.

Thanks in advance,

Erlend Moldrheim
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Erlend Moldrheim erlend.moldrheim_at_kj.uib.no
Department of Chemistry + 47 55 58 33 59
University of Bergen + 47 55 58 94 90, fax
Allegaten 41
N-5007 Bergen
Norway
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