Dear Rosetta community,
In our group we are interested in using the RosettaLigandEnsemble (RLE) protocol (https://doi.org/10.1021/acsomega.7b02059).
Since we are new to Rosetta, we decided to start by executing the RLE protocol with the example input files provided with the Rosetta source code
We are using Rosetta (release 2021.07, March 4th 2021; in particular 2021.07+release.c48be26)
using the following command:
/PATH/TO/ROSETTA/main/source/bin/rosetta_scripts.linuxgccrelease -database /PATH/TO/ROSETTA/main/database/ @inputs/options -docking:ligand:ligand_ensemble 0 -nstruct 2
Afterwards, we received this error message:
Error: Element 'TransformEnsemble', attribute 'optimize_until_ideal': The attribute 'optimize_until_ideal' is not allowed.
Unfortunately, we were not able to find the documentation regarding the ‘TransformEnsemble’ mover and the associated ’optimize_until_ideal’ parameter.
Therefore, we decided to run a test removing 'TransformEnsemble' it to see if Rosetta is able to proceed without this option.
Here, Rosetta was able to successfully parse the input files but we encountered another problem: Segmentation fault (core dumped).
If necessary I can forward you the “ROSETTA_CRASH.log”.
One additional thing we noticed: When executing the command above with “-nstruct 1” Rosetta is sometimes able to complete successfully.
Thanks in advance for any hint you may have!