From: SM Bargeen A Turzo (s.turzo_at_vikes.csuohio.edu)
Date: Wed Jun 20 2018 - 14:28:03 CDT

Hi,

In qwikmd's qm region selection I am trying to selection side chains of amino acid using this command[1]. However when I look at the output qm pdb and psf file I see that Qwikdmd selected all the atoms of resid 489 and resid 491. I believe I am missing something here. Any help on this matter will be greatly appreciated. The pdb and psf files for the qm and the original can be found here[2]. Also is there another way I can select the qm atoms and create the psf for the qm regions?

Please let me know.

Thanks

-Bargeen

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[1]

(name CB HB1 HB2 SG and resid 489 and chain A) or (resid 901 and chain A) or (name CG HG1 HG2 CD OE1 OE2 and resid 491 and chain A)

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[2]

https://csuohio-my.sharepoint.com/:f:/g/personal/2681093_vikes_csuohio_edu/ErJBongkOZFJrT3SRnKLki0BiYp3R00YsXQvzv8EclRu1g?e=j9aYUD

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