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module load schrodinger/2022-24 |
You can then see a list of executable programs:
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find /gpfs/sharedfs1/admin/hpc2.0/apps/schrodinger/2022-24/ -maxdepth 1 -executable -type f -printf "%f\n" | sort | pr -tT -8 | column -t autots diagnost gfxinfo jsc material phase_fq qikprop ska biolumin elements glide jws mxmd phase_hy qiksim ssp blast epik HPC1.0Or knime oned_scr phase_qs qpld sta bmin epikx hppmap licadmin Original phase_sc qsite structur confgen fep_abso ifd ligand_s para_tes pipeline run testapp confgenx fep_plus ifd-md ligprep pfam prime schrodin version. consensu fep_solu impact machid phase_bu prime_mm shape_sc vsw constant ffb_fep_ installa macromod phase_da primex shape_sc watermap covalent ffbuilde jaguar maestro phase_fi qikfit sitemap wscore desmond generate jobcontr |
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The options are: EXE_NAME=Name Of Schrodinger EXE (maestro, desmond, etc) TPP=# value (1, 2, 3, etc) OPENMP=MPI command (mpirun, mpiexec, etc) INPUT_FILE=Input File looking to be run |
Example:
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run_qe maestro 2 mpirun code.in |