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