https://cyana.org/w/index.php?action=history&feed=atom&title=CYANA_Commands%3A_couplings_make 2026-04-09T05:11:02Z Revision history for this page on the wiki MediaWiki 1.45.1 https://cyana.org/w/index.php?title=CYANA_Commands:_couplings_make&diff=4502&oldid=prev 2009-01-28T23:35:41Z

<p>1 revision</p> <p><b>New page</b></p><div><br /> == Parameters ==<br /> <br /> ; first=&#039;&#039;string&#039;&#039; (required)<br /> ; second=&#039;&#039;string&#039;&#039; (required)<br /> ; value=&#039;&#039;real&#039;&#039;: (default: 1.0)<br /> ; tolerance=&#039;&#039;real&#039;&#039;: (default: 1.0)<br /> ; weight=&#039;&#039;real&#039;&#039;: (default: 1.0)<br /> ; karpluscurve=&#039;&#039;string&#039;&#039;: (default: &#039;&#039;none&#039;&#039;)<br /> <br /> == Description ==<br /> <br /> Add new scalar coupling constant restraints. Scalar coupling constant<br /> restraints are added between atoms selected by the &#039;&#039;&#039;first&#039;&#039;&#039; and &#039;&#039;&#039;second&#039;&#039;&#039;<br /> atom selections, respectively. The scalar coupling constant value,<br /> its tolerance, relative weight, and Karplus curve parameters are set<br /> as given by the &#039;&#039;&#039;value&#039;&#039;&#039;, &#039;&#039;&#039;tolerance&#039;&#039;&#039;, &#039;&#039;&#039;weight&#039;&#039;&#039;, and &#039;&#039;&#039;karpluscurve&#039;&#039;&#039;<br /> parameters.<br /> <br /> The command can also be used to simulate scalar coupling constant<br /> restraints on the basis of a given structure: If the &#039;&#039;&#039;value&#039;&#039;&#039; parameter<br /> is not given, then the scalar coupling constant value of the new<br /> restraints will be to the average value obtained from the selected<br /> conformers using the given Karplus curve.<br /> <br /> Karplus curves must be specified in the form A+B*cos(d)+C*cos(d)**2,<br /> where A, B and C are real numbers, and d denotes the value of the<br /> torsion angle formed by the two scalar coupled atoms.</div>

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