Installing DOCK

For the AMS 536 class, DOCK is already installed. This article is for users trying to install dock elsewhere. Please note that DOCK is licensed software; please contact UCSF for a license. DOCK licenses are free for academic users.

Installing DOCK 6.3 on Ubuntu

These should also work for other versions of DOCK.

apt-get install build-essential flex bison gfortran
cd dock6/src/install

Edit the gnu profile to replace g77 with gfortran as directed

./configure gnu
make install

Configuration for Intel C Compiler with MPI

To compile DOCK with icc in parallel, add the file below as intel.parallel to your dock6/install directory.

CC=          icc
CXX=         $(MPICH_HOME)/bin/mpicxx
CFLAGS=      -O3 -ipo -fast -DBUILD_DOCK_WITH_MPI -DMPICH_IGNORE_CXX_SEEK -DMPICH_SKIP_MPICXX -I$(MPICH_HOME)/include
FC=          ifort
FFLAGS=      -O2
LIBS=        -L$(MKL_HOME)/lib/em64t -lvml -lmkl_lapack -lmkl -lguide -lpthread -lm
LIBS=        $(MKL)
LINK_WITHOUT_FORTRAN_MAIN= -nofor_main
LOAD=        $(MPICH_HOME)/bin/mpicxx
DOCK_SUFFIX= .mpi

AR=          ar rv
LEX=         flex
OCFLAGS=     -O3 -D_ANSI_SOURCE
RANLIB=      ranlib