[gmx-users] metal ion go out of protein after md

#NGUYEN CONG TRI# NGUY0045 at ntu.edu.sg
Wed Mar 11 08:33:57 CET 2009


How is your metal ions bound to the active site? Did you make explicit covalent bonds for them in your topology file?

Best regards,

-----Original Message-----
From: gmx-users-bounces at gromacs.org on behalf of Homa Azizian
Sent: Wed 3/11/2009 2:59 PM
To: gmx-users at gromacs.org
Subject: [gmx-users] metal ion go out of protein after md
after 30 ns MD, the 2 metal ion (MN) jumpe out of their active site, why 
does it ocure?
how could I fix this problem, is it necessary to do the job again? 

Thank's for replying.
Tehran University of Medical Sciences

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