Dear All,
I have installed local version of HADDOCK2.4 (September 2020 release) on Centos7.7.
I tried to run water refinement (refine-complex) with my own protein and then with the example protein (all residues have their unique residue numbers in both A and B chains) and was getting an error message:
waiting for /../run1/begin/e2a-hpr_1GGR_B.pdb...
waiting for /../run1/begin/e2a-hpr_1GGR_B.psf...
Error in the topology generation: prot_psf_mol1 could not be created
=> HADDOCK stopped
in the /…/run1/begin/generate_1.out file is the following message:
RTFRDR>set message=off echo=off end
%RTFRDR error encountered: exceeded MXRTRS (RTF) parameter --> recompile program
(CNS is in mode: SET ABORT=NORMal END)
I changed in software/cns_solve_1.3/intel-x86_64bit-linux/source/rtf.inc MXRTRS from 200 to 4000
RAMETER (MXRTRS=4000,NICM=50)
and also other lines as described by @srinivas_penumutchu as well as Makefile and machine.f looks like described by @amjjbonvin on 29.10.2019 but I am still getting the same error.
I would appreciate your help very much.
Marija