Installing DOCK

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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=         $(MPICH_HOME)/bin/mpicxx
FC=          ifort
FFLAGS=      -O2
LIBS=        -L$(MKL_HOME)/lib/em64t -lvml -lmkl_lapack -lmkl -lguide -lpthread -lm
LOAD=        $(MPICH_HOME)/bin/mpicxx

AR=          ar rv
LEX=         flex
RANLIB=      ranlib