Dear Peter,
Please find the necessary files attached.
1. 1fx7_ms2_fixed.pdb
2. 1fx7-ms2_settings.bcl
3. 1fx7_ms2_sidechain.bcl (this file has the problem)
4. 1fx7_ms2_sidechain.bcl.log (this is the log file with the error)
I hope i have sent you all the necessary files. Please ask me if you need
some other files. Would be glad to help.
I am sure I have applied all the bug fixes as i have recently solved one
metal centre with MCPB without any error. In this case the problem is due
to coordination bond of carbonyl oxygen of Cys with the metal. As a result
I cannot cap the complete backbone as is usually done. Thus I am trying o
cap N terminal of CYS with NME, which is giving error.
Thanks and Regards
Kanika
PS: I am resending the mail as the earlier mail bounced back and it wanted
approval from the moderator due to big subject line. Sorry for the spam.
> Hi Kanika,
>
> I will need you to send me all the necessary files to reproduce the
problem on
> my machine. Also, make sure you are have applied all bug fixes to
AmberTools.
>
> Regards,
> Martin
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Received on Sat Jan 21 2012 - 02:30:02 PST
