AMBER Archive (2004)

Subject: Re: AMBER: Settings about frozen atoms in sander

From: Jiten (jiten_at_postech.ac.kr)
Date: Fri Oct 29 2004 - 11:05:36 CDT

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_at_itcc.nju.edu.cn>
To: "amber" <amber_at_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_at_itcc.nju.edu.cn
> 　　　　　　　　　　2004-10-29
>
>
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber_at_scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu
>
>

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu