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#37150 - 09/10/18 03:26 PM Quick variable substitution?
EArtikis Offline
Forum Member

Registered: 06/01/16
Posts: 23
I'm using coor axis to define the center of geometry for a selection of coordinates and then I'm using quick (on one atom) to measure the distance between the center of geometry established in the coor command and the selected atom.

coor axis sele points end
quick sele hit end

I get an output of:

QUICKA: The distance from axis center is: 7.75612
QUICKA: The distance from axis vector is: 7.04263
QUICKA: Projected distance along axis is: 3.24944

My question is how do I save the 'distance from axis center' as a variable? Displaying the list of command substitution parameter values before and after running quick was not successful. Any suggestions?

#37152 - 09/11/18 01:58 AM Re: Quick variable substitution? [Re: EArtikis]
lennart Online   content

Forum Member

Registered: 09/25/03
Posts: 4743
Loc: ~ 59N, 15E
Edit the file ~charmm/source/misc/quicka.src
After the statement
call set_param('ZVAL',ZIAT)
call set_param('DIST',RA)

install charmm again, using the same command as when first installing charmm.
Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden


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