Error during rigid body stage of docking

HADDOCK
1

Dear all,

I am running into trouble trying to dock two proteins using PCS. The example in the “protein-protein-pcs” folder runs fine. However, when I try with my own restraints/input files I get the following error message:

CNSsolve>if (&data.pcs1_lastit ge &iteration) then
NEXTCD: condition evaluated as true
CNSsolve> if (&data.pcs1_firstit le &iteration) then
NEXTCD: condition evaluated as true
CNSsolve> if (&data.pcs1_choice eq “XPCS”) then
NEXTCD: condition evaluated as true
CNSsolve> evaluate (&data.flags.xpcs = true)
EVALUATE: symbol $_1_DATA.FLAGS.XPCS set to TRUE (logical)
CNSsolve> xpcs reset nres=5000 end
%CNSsolve-ERR: unrecognized command:
xpcs
^^^^
%CNSsolve-ERR: unrecognized command:
xpcs reset
^^^^^
%CNSsolve-ERR: unrecognized command:
xpcs reset nres=
^^^^
and

CNSsolve> @@RUN:data/pcs/pcs1.tbl
ASSFIL: file pcs1.tbl opened.
CNSsolve>assign ( resid 999 and name OO )
%CNSsolve-ERR: unrecognized command:
assign
^^^^^^
I am not sure about the source of this error but it results in failure of the structure calculation. I think it could be something wrong with my input restraints but I am following the format outlined in the manual. If any one has any ideas or feedback it would be very much appreciated!

Best regards,
Taylor

2

Simple answer: You did not recompile CNS with the provided files. the XPCS restraints are not supported in the default CNS version (1.3). You need to recompile the code with the routines provided in the cns1.3 dir in the haddock distribution.

3

Thank you. That fixed it.