Installation¶
From sources¶
The sources for ChemFlow can be downloaded from the Github repo.
You can either clone the public repository:
git clone https://github.com/IFMlab/ChemFlow.git
Required software¶
| Program | Link to Download - Licencing may apply |
|---|---|
| PLANTS | http://www.mnf.uni-tuebingen.de/fachbereiche/pharmazie-und-biochemie/pharmazie/pharmazeutische-chemie/pd-dr-t-exner/research/plants.html |
| AmberTools & Amber | http://ambermd.org/GetAmber.php ( An Amber licence is needed for CUDA ) |
| Anaconda | https://www.anaconda.com/download/#linux After installing Anaconda, add some packages packages:
|
Additional configuration¶
In addition to downloading the required software, you must be able to run then flawlessly. Please set up the PATHS to the their install locations. (modify to your own)
| ChemFlow | export CHEMFLOW_HOME=/home/USER/software/ChemFlow/ChemFlow/
export PATH=${PATH}:${CHEMFLOW_HOME}/bin/ |
| PLANTS | export PATH=${PATH}:/home/USER/software/plants/ |
| Autodock Vina (qvina2, smina…) | export PATH=${PATH}:/home/USER/software/autodock_vina_1_1_2_linux_x86/bin/
export mgltools_folder=/home/USER/software/mgltools_x86_64Linux2_1.5.6/
export PATH=${mgltools_folder}/bin:$PATH |
| Gaussian (required for RESP) | # Setup some variables g09root=”/home/USER/software/” GAUSS_SCRDIR=”${HOME}/scratch/” export g09root GAUSS_SCRDIR . $g09root/g09/bsd/g09.profile |
| AmberTools18 | source /home/USERdgomes/software/amber18/amber.sh |