[Dock-fans] DOCK amber_score terminated abruptly

Chinh Su Tran To chinh.sutranto at gmail.com
Mon Mar 25 04:04:57 PDT 2013


Dear DOCK-fans,

I was running DOCK for calculating amber_scores for 100 conformations
results from DOCK_contact_score. The process was fine, *no error*, but it
was terminated abruptly.
The results contain 3 files, 2 out of which (i.e. conformers.mol2 and
ranked.mol2) are empty. That's obvious because the process was unfinished.
I guess that's memory involved or kind of. Am I wrong? Please correct me.

My question is only that if it is possible to continue the DOCK_amber_score
run with what it left off as we can do with MD. I checked the
*dock.out*and it shows a lot of values (around more than 112,000
lines) and
incomplete.
Please show me how to continue the run if it is applicable.

Thank you. Please help.

Regards,
Chinh
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