[Xplor-nih] rdcs, shake

[Charles at Schwieters.org]

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Hello Barbara--

> 
> When restraining RDCs on the sidechain, which types do you use? Is it ok to 
> use the "CACO" type for carbon-carbon RDCs on the sidechain? And the "CAHA" 
> type for carbon-hydrogen RDCs? I guess the question I am trying to ask is 
> whether it is ok to assume that the bond lengths are the same in these 
> cases.

For CH RDCs, the answer is probably: yes, it's safe to assume CAHA type.
For CC, probably not- you probably should use a bond length of 1.38 for
those. Let me know if you'd like me to help incorporate that value into
rdcPotTools

> 
> Also, what is the easiest way to keep bond lengths (but not angles) 
> constant. Is there an equivalent of the SHAKE statement in XPlor-NIH?
> 

You could use the "bendtorsion" hingetype within the IVM- this allows
both torsion and angle motion. What are you trying to do with this?

best regards--
Charles
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