Hi Charles,
We certainly want an ensemble representing the time average. How do we get
that? That is how we'd done it in the past. However, we can't get our own old
scripts (CNS ones) to work in new CNS. So we are trying Xplor, which is working
with our new scripts, but we need to insert time-averaged NOE to it.
Also, I tried inserting parts of this protocol into our current Xplor script,
and got too many errors, including not recognizing the comment {* symbols
which I replaced with #, but also complaining about unexpected indentation
(which I removed) and not recognizing the commands. Maybe I'm doing something
wrong, but it looks like 2.39 does not like this syntax in general.
Cheers, Steve
---------------------------------------------------
Professor Steven M. Pascal
Department of Chemistry and Biochemistry
Old Dominion University
4541 Hampton Boulevard
Norfolk, VA 23529-0126
phone: (757)683-6763
http://sci.odu.edu/chemistry/directory/pascal.shtml
--------------------------------------------------
We're reindeer we're not horses
We're Santa's flying forces
-- The flight before Christmas
________________________________________
From: Charles Schwieters <[email protected]>
Sent: Wednesday, March 16, 2016 9:25 AM
To: Pascal, Steven M.
Cc: [email protected]
Subject: Re: [Xplor-nih] time averaged NOE
Hello Steve--
>
> Does anyone have a time-averaged NOE protocol that would work with
> Xplor version 2.39? The example at:
>
> https://nmr.cit.nih.gov/xplor-nih/xplorMan/nmr___tasa.inp
>
> is for a very old Xplor version I believe.
>
It's old, but it should still work. Nowadays we tend to represent
ensembles as an explicit collection of structures, rather than a time
average, but the dynamic averaging concept certainly is valid.
best regards--
Charles
--
BEGIN-ANTISPAM-VOTING-LINKS
------------------------------------------------------
Teach CanIt if this mail (ID 01QuBrEFQ) is spam:
Spam:
https://www.spamtrap.odu.edu/canit/b.php?i=01QuBrEFQ&m=62df88b56f45&t=20160316&c=s
Not spam:
https://www.spamtrap.odu.edu/canit/b.php?i=01QuBrEFQ&m=62df88b56f45&t=20160316&c=n
Forget vote:
https://www.spamtrap.odu.edu/canit/b.php?i=01QuBrEFQ&m=62df88b56f45&t=20160316&c=f
------------------------------------------------------
END-ANTISPAM-VOTING-LINKS
_______________________________________________
Xplor-nih mailing list
[email protected]
https://dcb.cit.nih.gov/mailman/listinfo/xplor-nih
