|
Implementing my own receptor using preconfigured example
|
|
1
|
289
|
July 25, 2021
|
|
Complete and incomplete pp_ranking vs_report
|
|
0
|
279
|
July 15, 2021
|
|
I need optimized slurm template
|
|
1
|
287
|
June 6, 2021
|
|
Optimal parameters for workflow
|
|
1
|
321
|
June 6, 2021
|
|
Setting and Running VFVS on AWS
|
|
1
|
379
|
April 23, 2020
|
|
What are the optimal parameters for the all.ctrl file in the O2(Orchestra2) cluster?
|
|
4
|
370
|
March 23, 2021
|
|
VFVS for randomly selected ligands?
|
|
7
|
472
|
February 13, 2021
|
|
Stopping the submitted jobs
|
|
3
|
340
|
February 11, 2021
|
|
The pre-configured todo list run but if replaced with new ligands it fails
|
|
7
|
450
|
January 12, 2021
|
|
Optimal high performance computing facility setup
|
|
6
|
419
|
January 12, 2021
|
|
Real Library Usage
|
|
4
|
548
|
January 6, 2021
|
|
Is it normal for flexible docking to take up a lot of inodes in /tmp?
|
|
3
|
323
|
December 16, 2020
|
|
Getting started: Google Cloud v. local cluster
|
|
8
|
708
|
December 2, 2020
|
|
VFVS Tutorial-1 failing after 1 min
|
|
2
|
366
|
November 16, 2020
|
|
Job is not failed, but the .err file of queue which is in the workflow output file had error message
|
|
2
|
282
|
August 30, 2020
|
|
Some errors occurred when operating the flexible docking
|
|
4
|
380
|
August 22, 2020
|
|
How to use VFVS for flexiable docking and how to set the parameter of input-files
|
|
6
|
372
|
August 4, 2020
|
|
Problems with joblines
|
|
2
|
450
|
June 30, 2020
|
|
Failed immediately after submitting the Job
|
|
8
|
492
|
June 8, 2020
|
|
Evolution of the docking process
|
|
2
|
436
|
May 21, 2020
|
|
Scaling question
|
|
5
|
393
|
May 20, 2020
|
|
Workflow not stopping after all ligands docked
|
|
2
|
397
|
May 10, 2020
|
|
"Memory required by task is not available" issue encountered while using the virtual flow on Slurm system
|
|
8
|
470
|
May 10, 2020
|
|
VFVS joblines submitted but not processing
|
|
9
|
835
|
May 3, 2020
|
|
Parallelization type of virtualflow
|
|
2
|
328
|
April 25, 2020
|
|
List for failed ligands in VFVS
|
|
1
|
303
|
April 25, 2020
|
|
Extra lines in default all.ctrl file compared to tutorial
|
|
1
|
318
|
April 21, 2020
|
|
Docking scenario Explanation
|
|
2
|
353
|
April 20, 2020
|
|
Multi-staging context; extract top Xmio ligands
|
|
2
|
319
|
April 14, 2020
|
|
Jobs failing - problem with ligand library?
|
|
2
|
359
|
April 3, 2020
|