Well, I followed the autodock tutorial for virtual screening but eventually I remained unable to submit a successful job through PBS. Next, I tried Raccoon, a program designed by the same group and prepare a master script. Once again, the cluster shows 32 ppn but actually it is using only 1 ppn. I am unable to solve the problem, therefore I have decided to move to a supercomputer.
Now, I have the login info, but I don't know how to install autodock4 on the SU through XShell. Can any one guide me how to install and which version to install there?
Some one suggested me, I should use DS Visualizer for Virtual Screening on SU, any Idea?
Let me confirm here, I want to screen drug like subset of ZINC library that is more that 17 million.
I appreciate your time and guidance.
May be u can try autodock vina, It does have options to run in cluster parallely across nodes, Take a look at it, its not much different from autodock
Raccoon is also designed to allow for virtual screening with autodock.
http://autodock.scripps.edu/resources/raccoon
@Navneet. Thanks for your answer. Probably you missed to read description with the question.
yes, you are right.
Apology.
I am not getting your problem with raccoon.
Well, did you try Vina?
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