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Problem in refinement job in Docking2

Category: 
Docking

Hi,

I have recently used the Docking2 program for refining my docked models (job IDs 22582 and 22583). The first has failed due to some problem in the prepacking stage while for the second one the job was finished. For the first one it appears that there was some error in the input file.  The latter although the job has finished it is showing a different error ' 

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Multiprocessor Execution

Category: 
Structure prediction

Hello,

My apologies in advance if this has already been addressed, but I haven't found the answer elsewhere.

I have a powerful workstation with dual Xeons with 16 cores each. dual booting Windows 7 and Ubuntu Linux.  Running on the Windows partition I have used two commercial solutions as well as allowing Rosetta@Home to utilize the system a few hours each night.  Modeling done on all three solutions pegs all 32 processing cores at 100% and the completion times on high quality homology modeling is very low (around 10 hours).

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Submitting job to local cluster

Category: 
Design

Hi All,

I have installed rosetta on our institute cluster with mpi support (extras=mpi). I want to run rosetta script on the cluster (favor_native_residue.xml). Can anyone kindly let me know how to do it. Attached is a script i used to submit gromacs job in the same cluster (originally it was gromacs_job.sh but I changed it to gromacs_job.txt to attach here) and my favor_native_residue.xml (changed to favor_native_residue.txt for attachment). 

 

Thanks a lot.

 

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Files for Spatial Constraints

Category: 
Structure prediction
Enzyme Design
Constraints

Hi guys,

I am trying to locate the files to generate spatial constraints from homologous template structures for comparative modelling as given in the Thompson and Baker paper from 2011. I can't find them anywhere in the ROSETTA directories. Are they available anywhere?

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Finding lowest energy structure among generated structures

Category: 
Structure prediction

Hi Rosetta community,

After finally getting the CS-HM-Rosetta run to successfully generate structures, now I'm at the point where I want to select the lowest energy structure among generated structures which suppose to be the closest to the native structure. But in this website:

https://www.rosettacommons.org/demos/latest/public/clustering/README

there're no instructions on plotting.

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