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Add "package require psfgen" to top of files to get to run on GRID.

Workshop/NVT_GEMC/argon_krypton/build/build_psf_box_0.tcl
Workshop/NVT_GEMC/argon_krypton/build/build_psf_box_0.tcl

lowercase:
exec grep "KR" packed_argon_krypton_liq.pdb > kr.pdb
should be uppercase:
exec grep "KR" packed_argon_krypton_liq.pdb > Kr.pdb

@msoroush @YounesN

Some issues identified when running the HTS branch:

-- An error was spat out because the pack_box.pdb's couldn't be created as my system couldn't find the packmol executable, so I just changed line 251 of the simulation setup to include base_directory + 'Build/'... to specify the absolute path to packmol

-- the packed_box.pdb build then failed again and gave the error of no resnumber being specified, so I appended line 243 to add resnumber 1 to the pack_box.inp, although I've never had to include this statement before

--in the in.conf file the coordinates and structure paths specify 'common/reservoir_base/'... , where as the sim setup script uses 'reservoir' in its paths so I removed the _base.

-- the GOMC_CPU_GCMC executable loses its executable permission for some reason when the sim_setup is run, not sure why but this will be a pain when running HTS but could be solved by specifying an absolute path to the exe (in the original installation location) in the job submission script rather than copying it into each folder.

-- The big problem i've had is that the simulations won't run as they don't seem to be able to read the parameter file properly. The file seems to be opened and parsed for the relevant atom type but then cannot find the potential attached too it. This error is spat out:

================================================
Error: chemical potential is missing for H.

Here are the listed chemical potentials:

and none of the potentials are listed (that is the end of the output.log file), I can't seem to identify why this is but will give it a more in depth look at the beginning of next week

I'm trying to simulate toluene adsorption in EDUSIF -- I have generated the relevant topology and pdb files and subsequently generated the the psf and start_box files. I'm using the TraPPE model of toluene with no dihedrals present --- so I have removed the autogen dihedrals from the topology file and set CBMC_Dih to 0 in the .conf file. When I run the simulation i get this error;
'Segmentation fault: 11'

for some reason the following works,
vmd < build_psf_box_1.tcl or ./build_psf_box_1.tcl

But this does not work (but should)
vmd -dispdev text < build_psf_box_1.tcl