Week 2 Tutorial

Re: Week 2 Tutorial

by Eleni Nestoros -
Number of replies: 3
Hi Douglas,

I copied over the receptor and ligand files, along with the sample.gpf I made onto my remote profile and used the following string to do the calculation
mscoc2-> $MGL_ROOT/bin/pythonsh $MGL_ROOT/MGLToolsPckgs/AutoDockTools/Utilities24/prepare_gpf4.py -l L_735_524-2.pdbqt  -r HSG1.pdbqt -p npts=”60,60,66” -i sample.gpf
And this is the output I got (very similar to above)

setting PYTHONHOME environment
Traceback (most recent call last):
  File "/usr/people/douglas/programs/mgltools_x86_64Linux2_1.5.6/MGLToolsPckgs/AutoDockTools/Utilities24/prepare_gpf4.py", line 137, in 
    apply(gpfm.set_grid_parameters, (), kw)
  File "/usr/people/douglas/programs/mgltools_x86_64Linux2_1.5.6/MGLToolsPckgs/AutoDockTools/GridParameters.py", line 1049, in set_grid_parameters
    self.gpo['npts']['value']= map(int, newvalue.split(','))
ValueError: invalid literal for int() with base 10: '\xe2\x80\x9d60'

Have I done something wrong again? This is the only way I could figure out to use ADT from the remote server

Re: Week 2 Tutorial by Douglas Houston -
Re: Week 2 Tutorial by Eleni Nestoros -
Re: Week 2 Tutorial by Douglas Houston -