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5631464 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 | ! flex_segment.cns
! Define fully flexible segments for docking
!
! ***********************************************************************
! * Copyright 2003-2022 Alexandre Bonvin, Utrecht University. *
! * All rights reserved. *
! * This code is part of the HADDOCK software and governed by its *
! * license. Please see the LICENSE file that should have been included *
! * as part of this package. *
! ***********************************************************************
!
do (store5 = 0) (all)
display NO FLEXIBLE SEGMENTS for all molecule at this stage
if ($nfle = 0) then
display NO FULLY FLEXIBLE SEGMENTS
else
evaluate($nf=0)
while ($nf < $nfle) loop Xfflex
evaluate($nf=$nf + 1)
do (store5 = 1) ( resid $fle_sta_$nf : $fle_end_$nf and segid $fle_seg_$nf )
display FULLY FLEXIBLE SEGMENT NR $nf FROM $fle_sta_$nf TO $fle_end_$nf FOR CHAIN $fle_seg_$nf
end loop Xfflex
end if
do (store5 = 21) (resn WAT or resn HOH or resn TIP*)
do (store1 = 0) (all)
do (store1 = 1) ((resn WAT or resn HOH or resn TIP*) and name OH2)
show sum (store1) ((resn WAT or resn HOH or resn TIP*))
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