Somebody here knows how to create an Autodock 4 cluster?

Users/Site Administrators
1

Hi, my name is Yan Alejandro, i am from Mexico, i work in a research institute and some researchers use Autodock.

About a year ago one research ask me if i could install Autodock in 2 servers, the true is that i didn’t know the software, but searching i was able to install the software (autodock and ADT as i remember).

But thinking about it i ask me if is possible create an autodock cluster, cause actually users run their jobs by logging into each computer separately, and I think that is better create a cluster and run the experiments using both servers at time, and obviously manage the jobs in order.

The case is that searching some “how to” to get this scenario I arrived to a site, and from what I see and i understand that they already do, i saw in

http://autodock.scripps.edu/faqs-help/how-to/how-do-i-run-autodock-at-scripps

That they have a Linux cluster called bluefish and that they use PBS (actually openPBS as i understand) to manage the Jobs.

Then, somebody here knows and can tell me how to achieve it?

I know that maybe i need more nodes, but maybe i can get them.

For the moment is all, thanks in advance.

Greetings.

PD: Sorry for my bad english.

2

@uebmaster : Thank you for posting your query here and welcome !
Please check these links :
http://autodock.scripps.edu/faqs-help/tutorial/using-autodock-for-virtual-screening/VSTutorial2.pdf

Pleaset note:

  1. you can build a cluster with group of linux machines
  2. If you would need to submit 100’s of jobs (any type from any application that supports batch processing) and want to execute in certain queue/ order / policy then you needs a Work Load Manager (openpbs) on that cluster