Wow, this is fabulous, Bob! You and Jmol never cease to amaze me. -Eric
At 5/9/11, Robert Hanson wrote:
>Eric,
>
>How about the MEASURE command?
>
>measure range 0 4.0 {:B and !water} {!:B and !water}
>
>show measurements
>
>Or, if you want to work with them, then use
>
>Var x = getProperty("measurementInfo")
>
>and work with that array.
>
>
>Bob
>
>
>On Sun, May 8, 2011 at 11:49 PM, Eric Martz
><<mailto:[email protected]>[email protected]> wrote:
>I can select all non-water atoms within 4 Angstroms of each other,
>between e.g. chain B and other chains:
>
>select within(4.0, chain=b) and not (chain=b, water)
>define ~4a_to_chainb selected
>select within(4.0, ~4a_to_chainb) and chain=b and not water
>select selected or ~4a_to_chainb
>
>Now I can list those atoms or residues with the "show selected" or
>"show residues" command.
>
>But how can I list pairs of atoms contacting each other? Of course
>one atom in chain B may contact several atoms in other chains, so if
>listed as pairs, a particular atom in chain B may be listed several
>times, each with a different partner.
>
>Thanks, -Eric
>
>
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>
>--
>Robert M. Hanson
>Professor of Chemistry
>St. Olaf College
>1520 St. Olaf Ave.
>Northfield, MN 55057
><http://www.stolaf.edu/people/hansonr>http://www.stolaf.edu/people/hansonr
>phone: 507-786-3107
>
>
>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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