I want to use ConfBuster to perform a macrocycle conformational sampling of a series of macrocyclic molecules. I installed Confbuster as described and wanted to test it running the examples.
The first step works fine after some fiddling with putting the script in my $PATH and correctly produces the .mol2 file
ConfBuster-Single-Molecule-Minimization.py -i macro-1w96.pdb
Then i decided to run the second step
ConfBuster-Macrocycle-Linear-Sampling.py -i macro-1w96.mol2 -n 5 -N 5 -r 0.5
which seems to do some calculation and completes the script without major errors but does not product any files except for the follow-macro-1w96.py.
full terminal output: https://pastebin.com/RDDyUGkB
running Ubunto v20.04
I want to use ConfBuster to perform a macrocycle conformational sampling of a series of macrocyclic molecules. I installed Confbuster as described and wanted to test it running the examples.
The first step works fine after some fiddling with putting the script in my $PATH and correctly produces the .mol2 file
ConfBuster-Single-Molecule-Minimization.py -i macro-1w96.pdbThen i decided to run the second step
ConfBuster-Macrocycle-Linear-Sampling.py -i macro-1w96.mol2 -n 5 -N 5 -r 0.5which seems to do some calculation and completes the script without major errors but does not product any files except for the follow-macro-1w96.py.
full terminal output: https://pastebin.com/RDDyUGkB
running Ubunto v20.04