Re: [AMBER] Restraints

From: Wong Li Zhe <Wong.LiZhe.student.imu.edu.my>
Date: Fri, 9 Oct 2015 12:48:41 +0000

Dear Emilio,

Thanks for your reply.
I shall give it a try by adding another region under the first region.

Best regards,
Li Zhe


Sent using CloudMagic Email<https://cloudmagic.com/k/d/mailapp?ct=pa&cv=7.4.10&pv=5.1.1&source=email_footer_2>
On Fri, Oct 09, 2015 at 8:42 pm, Emilio Lence <guitarro.de.meixente.gmail.com<mailto:guitarro.de.meixente.gmail.com>> wrote:


If I remember correctly you can add a second (or more) line with the other
region to use. I do not thing there should be a problem because they are
far from each other, as you are doing a minimization and the relative
position between them is not going to change.

2015-10-09 14:23 GMT+02:00 Wong Li Zhe <Wong.LiZhe.student.imu.edu.my>:

> Dear all,
>
> I would like to conduct a minimization on a protein model.
> 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).
> How should I write that in the 'mdin' script?
> Is it possible to do so? Or I would need to pick only 1 region?
> And if that is the case, how should I decide on which region is the 'best'
> to be restraint?
>
> Thank you in advance!
>
> Best regards,
> Li Zhe
>
> Sent using CloudMagic<
> https://cloudmagic.com/k/d/mailapp?ct=ti&cv=6.0.64&pv=8.2>
>
>
>
> [http://imu.edu.my/e-banner/sew-2015.jpg]
> Explore the endless possibilities in the field of medicine & health
> sciences.
> Register today at http://info.imu.edu.my/sew
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>



--
Dr. Emilio Lence Quintana
Organic Chemistry Department-CIQUS
University of Santiago de Compostela
15782 Santiago de Compostela, Spain
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
[http://imu.edu.my/e-banner/sew-2015.jpg]
Explore the endless possibilities in the field of medicine & health sciences.
Register today at http://info.imu.edu.my/sew
[http://imu.edu.my/e-banner/sew-2015.jpg]
Explore the endless possibilities in the field of medicine & health sciences.
Register today at http://info.imu.edu.my/sew
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Oct 09 2015 - 06:00:08 PDT
Custom Search