Sure, but -- you said you had the H atoms.... Are you saying you might want
to move them?
On Thu, Nov 6, 2008 at 11:01 AM, David Leader <[EMAIL PROTECTED]>wrote:
> Bob wrote:
>
> David -- none of the work I just did will be of help to you, since you have
> the H atoms already present. But I'm glad you started this discussion
> anyway, because that will certainly be of interest to others.
>
> I really think a simple command such as
>
> connect 1.8 {H and connected(_O or _N)} {_O or _N} HBONDS CREATE
>
> is all you need.
>
> Bob
>
>
> Ok, I'll try that and let you know how I get on.
>
> However I still might see if there is a student up to integrating the C
> code. My colleague tells me that this is quite sophisticated. For example it
> calculates the H atoms and deals with the uncertainty in serines and
> threonines, by considering three possible rotamers.
>
> David
>
> ___________________________________________________
>
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> University of Glasgow, Glasgow G12 8QQ, UK
> Phone: +44 (0)141 330 5905
> http://doolittle.ibls.gla.ac.uk/leader
> http://motif.gla.ac.uk/
>
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> ___________________________________________________
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--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
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If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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