Get periodic boundary condition of the DCD
From Computational Biophysics and Materials Science Group
Revision as of 18:41, 7 May 2014 by Kevin (Talk | contribs) (Created page with "TCL script to get periodic boundary condition of the system. ################################ ## TCL script to get periodic boundary condition of the system ## Kevin Apr ...")
TCL script to get periodic boundary condition of the system.
################################ ## TCL script to get periodic boundary condition of the system ## Kevin Apr 2014 ## Usage: vmd -dispdev text -e getpbc.tcl ## Input: pdb dcd ## Output: xyz ## Units: ## Notes: ################################ set filename "unsym" set dir "/nfs/disk3/cchan2242/BAR-PH/raw/unsym/" mol new $dir/ionized.pdb type pdb waitfor all animate delete all mol addfile $dir/NPT-11.dcd type dcd waitfor all set frames [ molinfo top get numframes ] set outpbc [open $filename+pbc.xyz w] for { set t 0 } { $t < $frames } { incr t } { set temp [pbc get -first $t -last $t -molid top] set xlength [lindex $temp 0 0] set ylength [lindex $temp 0 1] set zlength [lindex $temp 0 2] puts $outpbc "$xlength $ylength $zlength" } close $outpbc quit