Re: [AMBER] Asking for help: cross linking polymer

From: SAKO MIRZAIE <sako.biochem.gmail.com>
Date: Tue, 7 Jul 2020 23:31:21 -0400

Thank you very much. How can I produce multiple chains of polymer by leap?
(e.g. 20 chains). Then, how should I define the cross link between these
chains? For the cross link, should I minimize the cross link residue by
gaussian?

Best,

On Tue, Jul 7, 2020 at 9:42 PM David A Case <david.case.rutgers.edu> wrote:

> On Tue, Jul 07, 2020, SAKO MIRZAIE wrote:
> >
> >...my polymer has a cross- link and I don’t know how can I define the
> >cross link by LEAP module in ambertools.
>
> Use the "bond" command in tleap to define cross-links that you wish to add.
>
> ...dac
>
>

-- 
***********************************************
Sako Mirzaie
Ph.D. in biochemistry, Assistant Professor, Science Faculty, Islamic Azad
University of Sanandaj, Sanandaj, Iran
Visiting Professor, Advanced Pharmaceutics
& Drug Delivery Laboratory
Leslie Dan Faculty of Pharmacy
University of Toronto
144 College Street, Toronto, Ontario
Canada M5S 3M2
http://scholar.google.com/citations?user=viwZvVAAAAAJ&hl=en
http://www.scopus.com/authid/detail.url?authorId=54886431500
http://www.ncbi.nlm.nih.gov/pubmed/?term=sako+mirzaie
https://www.researchgate.net/profile/Sako_Mirzaie/publications/
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Received on Tue Jul 07 2020 - 21:00:03 PDT