VMD-L Mailing List

From: Salvador H-V (chava09hv_at_gmail.com)
Date: Thu Mar 14 2013 - 08:26:32 CDT

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