Hello,
I belive that ntr will be better option, you have to set large cartitian
restraints for the residues beyong 16 Angstrom of the inhibitors.
I hope it helps,
Jiten
----- Original Message -----
From: "Xiao He" <hx.itcc.nju.edu.cn>
To: "amber" <amber.scripps.edu>
Sent: Saturday, October 30, 2004 12:00 AM
Subject: AMBER: Settings about frozen atoms in sander
> Dear Amber users,
> If I want to froze the atoms beyond 16 Angstrom of the inhibitor during MD
> simulation,
> As I know now ,I have to use ibelly=1 command,then give sander each frozen
> groups by human observation.
> Is there any easier way?
> Thanks in advance!
>
> Xiao He
> hx.itcc.nju.edu.cn
> 2004-10-29
>
>
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber.scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
>
>
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Fri Oct 29 2004 - 17:53:00 PDT
