VMD-L Mailing List
From: Salvador H-V (chava09hv_at_gmail.com)
Date: Thu Mar 14 2013 - 08:26:32 CDT
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Hi,
Thanks to all of you for your suggestions. With the last observation
of Josh Vermaas, the script is working. Thanks Josh!
Here it is the last version of the script:
============
package require pbctools
mol new name.xyz type xyz waitfor all
pbc set {68.44962167734951 68.44962167734951 68.44962167734951} -all
set nframes [molinfo top get numframes]
set solv [atomselect top "name O"]
# Multicore Calculation
#set rdf [measure gofr $solv $solv delta 0.01 rmax 18.0 usepbc 1 selupdate
0 first 0 last [expr {$nframes-1}] step 1]
# GPU calculation
set rdf [measure rdf $solv $solv delta 0.01 rmax 18.0 usepbc 1 selupdate 0
first 0 last [expr {$nframes-1}] step 1]
set ri [lindex $rdf 0]
set gr [lindex $rdf 1]
set rdf_out [open "rdf.dat" "w"]
foreach val1 $ri val2 $gr {
puts $rdf_out "$val1\t$val2"
}
close $rdf_out
exit
=========
Cheers,
SHV
- Next message: valeria.losasso_at_stfc.ac.uk: "RE: vmd1.9.2 alpha on windows/Mac"
- Previous message: Josh Vermaas: "Re: Calculating rdfs without the VMD gui"
- In reply to: Josh Vermaas: "Re: Calculating rdfs without the VMD gui"
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