[gmx-users] ATP+Mg

[Алексей Раевский]

Hi all. I need your advices about my task which is closely associated with
ATP toplogy in the binding site. As I understood from one of the letters (
http://archive.ambermd.org/201106/0522.html) I can use antechamber or derive
charges from the site linked in the letter. But the ATP's phosphate tail is
very flexible and very negatevly charged thus I need too coordinate it with
Mg ion to prevent an increased flexibility and motion. Here are some of my
questions:
1. What parts of initial structure I have to prepare and process with
antechamber - separate adenylate and metal or both of them together like a
compound?
2. After getting separate topologys / complex topology - is it necessary to
constrain the distances between PO2 groups and metal to be sure this tail
won't move anyway during MD or this coordination bond is strong enough?

Thank you

-- 
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Nemo me impune lacessit*
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