| ! 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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| |
