VMD-L Mailing List

From: li (zlee_at_ustc.edu)
Date: Tue Jan 18 2005 - 01:06:58 CST

Hello,everyone:     I've modified a  script here to dump the Hbonds between protein and its solution molecules
 to files. Problem is:as the frame index updated correctly, the Hbonds information remain unchanged 
and obviously erroneous.  Would anyone  please check it for me? Thanks in advance!
proc hbonds { cutoff angle sel1text sel2text} {  set outfile1 [open hbond_list.dat w];set outfile2 [open hbond_num.dat w];set a [atomselect top $sel1text]                                                                  set b [atomselect top $sel2text]  
set n [molinfo top get numframes]                                         for { set i 0 } { $i <= $n } { incr i } {                set all [atomselect top all]                                                                                                                                                                                                                                                                            foreach { d1 a1 h1 } [measure hbonds $cutoff $angle $a $b] break                                                                                    foreach { d2 a2 h2 } [measure hbonds $cutoff $angle $b $a] break set don [concat $d1 $d2] $all frame $i$all update   puts  $outfile1  " [expr {$i+1}]    $d1      $a1   $d2      $a2   " puts  $outfile2  " [expr {$i+1}]  [llength $don]  [llength $d1]  [llength $d2]"
} close $outfile1close $outfile2 }
 
best
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