ChemFlow icon indicating copy to clipboard operation
ChemFlow copied to clipboard

Antechamber cannot be run in parallel in the same folder.

Open diegoenry opened this issue 5 years ago • 1 comments

I just realized that antechamber can not be executed at the concurrently at the same folder.

For each ligand it generates a number of temporary files with the same name

Quick solution could be running from a temporary folder, example here: dbarreto@hpc-login1:~/ChemFlow_paper/Benchmark_meso$ vim LigFlow_names.bash

cd $(mktemp -d ) ; antechamber -i ${RUNDIR}/${LIGAND}.mol2 ...

diegoenry avatar Jul 13 '18 15:07 diegoenry