AutoDock Vina

Basic information

Installation

  1. First download the tar from the main page
$ wget https://ccpforge.cse.rl.ac.uk/gf/download/frsrelease/255/4726/dl_class_1.9.tar.gz
$ tar -zxvf dl_class_1.9.tar.gz
  1. configure the makefile
cd dl_class_1.9
cp build/MakePAR source/Makefile
cd source
module load openmpi/1.6.5_gcc-4.8.4
make gfortran

Module

#%Module1.0#####################################################################
##
## modules dl_class/1.9_openmpi-1.6.5_gcc-4.8.4
##
## /share/apps/modules/dl_class/1.9_openmpi-1.6.5_gcc-4.8.4
## Written by Mateo Gomez-Zuluaga
##

proc ModulesHelp { } {
    puts stderr "\tdl_classic/1.9_openmpi-1.6.5_gcc-4.8.4 - sets the
    \n\tEnvironment for DL_POLY Classic in the share directory
    \n\t/share/apps/dl_class/1.9/openmpi-1.6.5/gcc-4.8.4\n"
}

module-whatis "\n\n\tSets the environment for using DL_POLY Classic 1.9 \
               \n\tbuilded with openMPI 1.6.5 and GCC 4.8.4 version\n"

# for Tcl script use only
set       topdir     /share/apps/dl_class/1.9/openmpi-1.6.5/gcc-4.8.4
set       version    1.9
set       sys        x86_64-redhat-linux

module load openmpi/1.6.5_gcc-4.8.4

prepend-path    PATH $topdir/bin

Usage mode

module load dl_class/1.9_openmpi-1.6.5_gcc-4.8.4

References

  • Mail from the people of the University of Cartagena
  • Manual within the software package

Author

  • Mateo Gómez Zuluaga