#autodock #virtualscreening

Question1: Am I doing this right , means do setting up conda on server works for virtual screening (AUTODOCK)?

Question2: How can I modify the script (submit4.py) according to my server requirements?

Please read bellow for detailed explanation of the question.

Hey

I am new to Virtual Screening.

To learn this I had started with tutorial named “Using AutoDock 4 for Virtual Screening” (Attaching pdf) (http://autodock.scripps.edu/faqs-help/tutorial/using-autodock4-for-virtual-screening).

I was able to replicate the results (UPTO exercise 11) on my local machine.

Now I am trying to replicate the section named “Using the TSRI cluster: garibaldi” on my college server (page 32 in the pdf attached).

I do not have sudo rights in my college server.

So what I did was:

1) Installed CONDA on the server. I made a virtual environment there.

2) Installed autodock, autodock Vina, autodocktools, mgltools on CONDA environment.

3) Then I downloaded the file “submit4.py” and kept it in the path (here in the bin file of my CONDA environment) (I had changed the default path in the script) (attaching the script of submit4.py).

4) When I am launching my jobs. There I am getting this error -

“sh: 7: qsub:Permission denied”.

I had traced this problem back to 32nd line of the submit4.py script.

The line is-

“ qsub -l cput=23:00:00 -l nodes=1:ppn=1 -l walltime=23:30:00 -l mem=512mb %s.j >> %s ”

----------

**so my questions are:**

Question1: Am I doing this right , means do setting up conda like this works for virtual screening ?

Question2: How can I modify the script (submit4.py) according to my server requirements?

The script for submit4.py:

```

#!/usr/bin/env python

#

# Usage: submit4.py stem ndlgs

import sys, posix, time

path = "/home/tushar19221/anaconda3/envs/tushar_env/bin/autodock4"

stem = sys.argv[1]

ndlgs = int(sys.argv[2])

ndlg_start = 1

if (len(sys.argv) == 4):

ndlg_start = int(sys.argv[3])

cwd = posix.getcwd()

created = time.time()

jobIDsName = """%s.%.2f.jobIDs""" % (stem, created)

command = """touch %s\n""" % (jobIDsName,)

posix.system(command)

for i in xrange(ndlg_start, (ndlg_start + ndlgs)):

#

jobname = """%s.%03d""" % (stem, i)

#

command = """echo "ulimit -s unlimited

echo SHELL is $SHELL

echo PATH is $PATH

cd %s

/home/tushar19221/anaconda3/envs/tushar_env/bin/autodock4 -p %s.dpf -l %s.dlg" > %s.j

chmod +x %s.j

qsub -l cput=23:00:00 -l nodes=1:ppn=1 -l walltime=23:30:00 -l mem=512mb %s.j >> %s

""" % (cwd, path, stem, jobname, jobname, jobname, jobIDsName)

#

posix.system(command)

#

# next i

command = """echo "Job %s was launched on %d processors with these

job_identifiers:"

cat %s\n""" % (stem, ndlgs, jobIDsName,)

posix.system(command)

```

Thank you for reading.

Your help is highly appreciated.