File size: 2,026 Bytes
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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 | ! read_data.cns
! Read the various restraints data
! (distances and dihedral angles only in this version)
!
! ***********************************************************************
! * 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. *
! ***********************************************************************
!
! Ambiguous and unambiguous distance restraints, hbonds
noe
reset
nrestraints = 12000000 ! allocate space for NOEs
ceiling 1000
end
evaluate ($filenam0 = $ambig_fname + "_" + encode($count))
fileexist $filenam0 end
if ($result eq false) then
evaluate ($filenam0 = $ambig_fname)
end if
if ($filenam0 # "") then
fileexist $filenam0 end
if ($result eq true) then
noe class ambi @@$filenam0 end
end if
end if
if ($Data.randremoval eq true) then
noe part $Data.npart end
end if
if ($unambig_fname # "") then
fileexist $unambig_fname end
if ($result eq true) then
noe class dist @@$unambig_fname end
end if
end if
if ($hbond_fname # "") then
fileexist $hbond_fname end
if ($result eq true) then
noe class hbon @@$hbond_fname end
end if
end if
noe
averaging * sum
potential * soft
scale * 1.0
sqconstant * 1.0
sqexponent * 2
soexponent * 1
rswitch * 1.0
sqoffset * 0.0
asymptote * 2.0
msoexponent * 1
masymptote * -0.1
mrswitch * 1.0
end
!dihedral restraints:
restraints dihedral
reset
nassign 50000
end
if ($dihe_fname # "") then
fileexist $dihe_fname end
if ($result eq true) then
restraints dihedral
@@$dihe_fname
end
end if
end if
restraints dihedral ? end
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