elekit2/INSTALL at master · UnixJunkie/elekit2 · GitHub

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# EleKit 2.0 - a tool to compute the electrostatic complementarity between
#              a small ligand molecule and a protein receptor over some 3D
#              region
#
# Please cite the corresponding article if you use this software

# the software was run and developped on CentOS release 6.4

# COMPILATION #######################################################

# pdb2pqr 1.8 (external dependency)
cd ext/pdb2pqr-1.8-src
./install.sh # EDIT THIS SCRIPT IF NEEDED

# apbs 1.3 (external dependency)
cd ../../
cd ext/apbs-1.3-src
./install.sh

# EleKit 2

# you need OCaml and OPAM installed, cf.
# http://ocaml.org
# http://opam.ocaml.org

cd ../../
cd src
eval `opam config env`
opam install oasis batteries parmap vector3 dolog
./build.sh

# USAGE #############################################################

# EDIT ./elekit2.sh, update the HERE variable to reflect your installation

./elekit2.sh # for help

# running example
./elekit2.sh -rec 2b4j-receptor.pdb -lig ledgin1.mol2 -sdie 2.0 -surf 0.5 -v

# for curious users who want to inspect the system under study
pymol 2b4j-receptor.pdb ledgin1.mol2 ledgin1_0000001/0000001.final_mask.pdb

# Do not hesitate to contact the authors for any help.
#
# Francois Berenger,
# Xiao Yin Lee,
# Arnout Voet,
# Kam Y. J. Zhang