UNRES-Dock

git clone http://mmka.chem.univ.gda.pl/repo/unres.git
cd unres
git checkout homology

to compile the UNRES-Dock install additional programs (an instruction below is for Ubuntu, if you have access to Intel ifort compiler it is recommended instead of gfortran):

sudo apt install gfortran m4 cmake mpich

if your machine has a single version of Fortran compiler and a single version of MPI library then configure and compile UNRES in "unres" directory:

mkdir build
cd build
cmake ..
make

otherwise select MPICH version of MPI library using update-alternatives --config mpirun and then select the gfortran compiler:

mkdir build_gfortran
cd build_gfortran
cmake -DCMAKE_Fortran_COMPILER=gfortran ..
make

or Intel ifort compiler (your path to setup script of Intel ifort compiler maybe different)

source /opt/intel/parallel_studio_xe_2019/bin/psxevars.csh intel64
mkdir build_ifort
cd build_ifort
cmake -DCMAKE_Fortran_COMPILER=ifort ..
make

it maybe necessary to set LANG variable before cmake if you get error in cinfo.f compilation:

setenv LANG C (export LANG=C for bash/sh)
or
setenv LANG en_US (export LANG=en_US for bash/sh)

all UNRES executables are saved in build/bin directory, UNRES-Dock needs the following (f95 is replaced by gfortran or ifort depending on your setup):

generator
unresMD-mult_f95_MPI_E0LL2Y.exe
wham-mult_f95_MPI_E0LL2Y.exe
cluster_wham-mult_f95_MPI_E0LL2Y.exe

You can also download the UNRES-Dock as a TAR.GZ package from our DOWNLOAD page.