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write center of mass of selected atoms to file
#37169 10/07/18 06:49 AM
Joined: Jul 2015
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Anupam Offline OP
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I have been unsuccessfully trying to do something which seems rather trivial: I want to write, to a single formatted file, the center of mass positions (xCM, yCM, zCM) of multiple atom selections. I know how to do this for a time series using correl/enter but is there a way to do this for a single structure file? I tried a few ways using COOR STAT but without success. Any help will be appreciated, thanks!


Anupam Chatterjee
Graduate Student
UC Irvine
Re: write center of mass of selected atoms to file
Anupam #37170 10/07/18 06:57 AM
Joined: Jul 2015
Posts: 7
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Anupam Offline OP
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Never mind, I just figured it out. For future reference, this is what I used, where s and t are loop variables:

open unit 10 card name COMpositions.txt

---begin loop here
coor stat sele bynum @{s}:@{t} end mass
echu 10
echo ?xave ?yave ?zave
----continue loop


Anupam Chatterjee
Graduate Student
UC Irvine

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