| ! scale_inter.cns |
| ! Scaling of intermolecular interactions |
| ! |
| ! *********************************************************************** |
| ! * 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. * |
| ! *********************************************************************** |
| ! |
| igroup interaction (not all) (not all) end |
|
|
| igroup |
|
|
| eval($nchain1 = 0) |
|
|
| while ($nchain1 < $data.ncomponents) loop nloop1 |
| eval($nchain1 = $nchain1 + 1) |
| |
| interaction (segid $prot_segid_$nchain1 and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) |
| (segid $prot_segid_$nchain1 and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) weight * $scale.int_$nchain1_$nchain1 end |
| interaction (segid $prot_segid_$nchain1 and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) |
| ((resn WAT or resn HOH or resn TIP* or resn DMS)) weight * 1.0 vdw $kinter elec $kinter end |
|
|
| eval($nchain2 = $nchain1 ) |
| while ($nchain2 < $data.ncomponents) loop nloop2 |
| eval($nchain2 = $nchain2 + 1) |
| eval($scalfac = $kinter * $scale.int_$nchain1_$nchain2) |
| interaction (segid $prot_segid_$nchain1 and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) |
| (segid $prot_segid_$nchain2 and not (resn ANI or resn DAN or resn XAN or resn DUM or resn SHA)) weight * 1.0 vdw $scalfac elec $scalfac end |
| end loop nloop2 |
|
|
| end loop nloop1 |
|
|
| interaction (resn ANI) (resn ANI) weight * 1.0 vdw 0.0 elec 0.0 end |
| interaction (resn DAN) (resn DAN) weight * 1.0 vdw 0.0 elec 0.0 end |
| interaction (resn XAN) (resn XAN) weight * 1.0 vdw 0.0 elec 0.0 end |
| interaction (resn DUM) (resn DUM) weight * 1.0 vdw 0.0 elec 0.0 end |
| interaction (resn SHA) (resn SHA) weight * 1.0 vdw 0.0 elec 0.0 end |
| interaction (resn SHA) (not resn SHA) weight * 0.0 end |
|
|
| interaction ((resn WAT or resn HOH or resn TIP* or resn DMS)) ((resn WAT or resn HOH or resn TIP* or resn DMS)) weight * 1.0 end |
|
|
| end |
|
|
