[Dock-fans] Fwd: Help regarding docking
Trent E. Balius
tbalius at aol.com
Thu May 25 10:12:58 PDT 2017
From: Trent E. Balius <tbalius at aol.com>
To: dinesh.konka <dinesh.konka at ahduni.edu.in>
Sent: Thu, May 25, 2017 10:11 am
Subject: Re: Help regarding docking
I would recommend compiling DOCK6 with MPI and then submitting one multiprocessor job to your cluster. MPI dock6 will distribute the molecules to each node for you and will gather the data for you.
See the following for help:
I hope that this helps,
Trent E. Balius, PhD
Postdoc, Shoichet Lab,
Dept. Pharm. Chem., UCSF
Phone: (415) 514-4253
From: Dinesh Konka <dinesh.konka at ahduni.edu.in>
To: tbalius <tbalius at aol.com>
Sent: Wed, May 24, 2017 10:17 pm
Subject: Help regarding docking
I would like to introduce myself K.Dinesh from Ahmedabd university working as lab coordinator and also doing my PhD in the area of Alzheimer's disease.
I have a small query regarding dock6. I have a database with almost 10K molecules that needs to be docked using dock6. I would like to know the protocol for the same that how can i dock all the 10K (may be in set of 100 molecules).
After docking, how can i compile my results.
With kind request, if you can help me in this, it would be a great help for my PhD.
Awaiting for a positive reply
Thanks & regards
Division of Biological & Life Sciences
(Formerly, Institute of Life Sciences)
School of Arts & Sciences,
Central Campus, Navrangpura,
Phone: +91 9898041982
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