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ENDselection terminator missing
#38016 08/05/20 02:31 PM
Joined: Oct 2019
Posts: 19
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vht Offline OP
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Joined: Oct 2019
Posts: 19
Dear All,

I need to define the atoms of a ligand which would be in the QM region since the ligand is big. Therefore I defined them as

define res2 sele segid HETB .and. (type C7 .or. type C7M .or. type HC10 .or. type HC9 .or. type HC11 .or. type C8 .or. type C8M .or. type HC12 .or. type HC14 .or. type HC13 .or. type C6 .or. type HC8 .or. type C5X .or. type C9A .or. type C9 .or. type HC7 .or. type N10 .or. type C1' .or. type HC5 .or. type HC6 .or. type N5) end
! QM3 region of substrate
define qmsub2 sele segid HETB .and. (resid 2 .and. res2) show end

As it was executed,

HARMM> define res2 sele segid HETB .and. (type C7 .or. type C7M .or. type HC10 .or. type HC9 .or. type HC11 .or. type C8 .or. type C8M .or. type HC12 .or. type HC14 .or. type HC13 .or. type C6 .or. type HC

***** LEVEL 0 WARNING FROM *****
***** ENDselection terminator missing
******************************************
BOMLEV ( -1) IS NOT REACHED. WRNLEV IS 5

calculation was terminated giving the above error.

Output file was attached for more information.

Is it correct the way I defined atoms? or am I missing something?

Any help is appreciated.
Thanks

Attached Files
step2_out.txt (72.1 KB, 30 downloads)
SHA1: 9ec2788d9c4ab5a53901dd96026c49d8debf4208
Re: ENDselection terminator missing
vht #38017 08/05/20 03:21 PM
Joined: Sep 2003
Posts: 8,499
rmv Online Content
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Online Content
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Joined: Sep 2003
Posts: 8,499
Try breaking the selection into shorter pieces; there are several ways.
  • use the dash char (-) to split into several lines
  • use several defines with shorter selections, combine them in another define or the final command that needs them
  • learn to use selection wildcards such as HC+ and HC1+


Rick Venable
computational chemist


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