Problem with restraints file in haddock2.4

HADDOCK
,
1

I have a set of restraints from an NMR experiment. My distance restraint is formatted as follows:

assign (resid <> and name <>) (resid <> and name <>)

while my dihedral restraint is like this:

assign (resid 1 and name H56) (resid 1 and name C43) (resid 1 and name C44) (resid 1 and name H57)

When I try to download the parameters before I submit my docking job, I get these errors:

image

image

How should I format my restraints? I typed everything since the restraints are different for each set of atom. Thank you

2

You do need to specify target distances and error bounds in your restraints.

Same for the dihedral restraints which require four additional numbers after the selections.

Taken from the CNS help:


<restraints-dihedral-statement> :==

nassign=<integer>
--{Required parameter that specifies the maximum expected number
of assignments. This must be greater than of equal to the actual number.}
assign <atom-selection> <atom-selection> <atom-selection> <atom-selection>
<real> <real> <real> <integer>
--{Assign a dihedral restraint. The 4 number are respectively:
- force constant in kcal/(mole radians**exponent)
- equilibrium dihedral value in degrees
- range around the equilibrium value in degrees
- exponent for restraint calculation.}

Check for example: https://www.bonvinlab.org/haddock3-user-manual/intro_restraints.html

And also do specify the chainID in your restraints so that they are applied to specific molecules.
For this add segid statements to your restraints in each selection.