Dear David,
Thanks for your suggestions.
As I am new to AMBER, does that mean that after having the residues restrained in the 'mdin' script & before running minimization, I should type 'restraintmask = 373-424, 610-1198' to confirm it?
But what applications I should utilise to view the restrained residues?
Or will there be any text generated to show that it has been restrained successfully?
Please advice.
Thank you!
Best regards,
Li Zhe
________________________________________
From: David A Case <david.case.rutgers.edu>
Sent: Friday, 9 October, 2015 9:03 PM
To: AMBER Mailing List
Subject: Re: [AMBER] Restraints
On Fri, Oct 09, 2015, Wong Li Zhe wrote:
>
> Before that, I would need to restraint the residues.
> It is however, from tutorial B1 (section 5.1.3), the residues being
> restrained is only 1 to 20.
> In my case, I have 2 regions which I would like to restrain them but
> they are far apart (region A: 373-424) (region B: 610-1198).
Use restraintmask="373-424,610-1198".
You can use the ambmask command to check that you are getting the atoms you
want.
....dac
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Received on Fri Oct 09 2015 - 06:30:07 PDT
