AMBER Archive (2008)

Subject: AMBER: Zn2+ Bondi radius value

From: Sergey Samsonov (sergeys_at_biotec.tu-dresden.de)
Date: Tue Oct 07 2008 - 03:50:10 CDT

Hi,

I have a Zn2+ ion in MM-GBSA calculations. I get an error:

No radius found for ZN 9240 in residue ZN 576
Died at
/group/bioinfp/soft/linux/amber8-32/src/mm_pbsa/mm_pbsa_calceneent.pm
line 486, <PDB> line 9243.

I know that in order to make it work I have to add the line to
$AMBERHOME/src/mm_pbsa/mm_pbsa_calceneent.pm :

"ZN" => Bondi radius value + 1.400,

Do you know what is the value for Zn2+ ion? I tried to find it in the
web but failed.

Thank you very much in advance and best regards,

Sergey
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