AMBER Archive (2002)

Subject: Re: GENERALIZED BORN model on a protein with Fe

From: David A. Case (case_at_scripps.edu)
Date: Thu Jul 18 2002 - 12:41:53 CDT

On Thu, Jul 18, 2002, Mahadevan Seetharaman wrote:
>
> Can the GENERALIZED BORN model handle HEME. When I tried running I got
> the following error message
>
> ---
> The NAMELIST READ statement cannot be completed because an incorrect
> charact er was encountered in a NAMELIST group name or item name. The
> program will recover by discontinuing further processing of the READ
> statement.

I have no idea what is causing the above message (not having access to the
namelist data it is trying to read).

>
> bad atom type: FE

This looks like Amber 6. You will have to modify the code in mdread.f to
allow iron to be used. As distributed, the code only recognizes common
elements in organic molecules when using GB.

..good luck...dac 

-- 

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David A. Case                     |  e-mail:      case_at_scripps.edu
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