Can protonation state of cys residue affect the system.
=> Yes
________________________________
From: Rana Rehan Khalid <rrkhalid.umich.edu>
Sent: 02 December 2017 09:07:50
To: AMBER Mailing List
Subject: [AMBER] Residue Protonation State
Dear Amber Users
Can protonation state of cys residue affect the system. I forget to change
the CYM -vely charge to CYS neutral while this residue not connected to any
metal (system does not have metal attached with this cys). Is it essential
to replace the residue to cys in the above mention system or I can continue
the simulation for next heat step.
Kindly also guide if some part of protein (domain) during minimization or
production MD convert to loop what its mean.
Regards
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Received on Sat Dec 02 2017 - 09:30:02 PST
