tcl脚本经验笔记

#tclsh
#vmd -dispdev -eof < getresid.tcl > getresid.log &
mol new ../1dh3-mg1.prmtop
set filelist "1dh3-mg4-25nsimage.dcd"
set first_frame 0
set last_frame  -1
animate read dcd $filelist beg $first_frame end $last_frame  waitfor all
set num [molinfo top get numframes]
set num [expr $num-1]
set fil [open protresid.dat w]
for {set frame 0} {$frame<$num} {incr frame} {
        set n5pr [[atomselect top "protein and same residue as within 5 of nucleic" frame $frame] get resid]
        puts $fil "$frame   $n5pr"
}
close $fil