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Feature #1602

gmx order S per slice along all 3 axes

Added by Dallas Warren about 5 years ago.

Status:
New
Priority:
Low
Assignee:
-
Category:
analysis tools
Target version:
-
Difficulty:
uncategorized
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Description

Not really sure if this fits in with this package or not, but fact it generates Sx, Sy and Sz as overall average it possible should.

Asked on emailing list couple of times if this was how it should be doing things and go no response, so suspect it is doing what it "should". Addition of values for other two axes would be handy, for me anyway.

When using gmx order to generate order parameters per slice (-os) the output only includes angle against the z axis (-d Z), does not generate x and y.

If do overall system average (-o) then it will provide Sx, Sy and Sz

-os with -szonly will generate S per slice in the direction specified by -d

-os with -noszonly will not generate a list of Sx, Sy, and Sz per slice, it will only generate overall average (via -o file)

Would be handy if last combination of options would generate order parameter with respect to all three axes.

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