Calculating NMR observables with mdtraj.nmr()
An error occurred while executing the following cell:
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shifts = md.nmr.chemical_shifts_spartaplus(trj)
shifts[0:10]
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[0;31m[0m
[0;31mOSError[0mTraceback (most recent call last)
[0;32m
[0m in [0;36m[0;34m[0m
[0;32m----> 1[0;31m [0mshifts[0m [0;34m=[0m [0mmd[0m[0;34m.[0m[0mnmr[0m[0;34m.[0m[0mchemical_shifts_spartaplus[0m[0;34m([0m[0mtrj[0m[0;34m)[0m[0;34m[0m[0;34m[0m[0m
[0m[1;32m 2[0m [0mshifts[0m[0;34m[[0m[0;36m0[0m[0;34m:[0m[0;36m10[0m[0;34m][0m[0;34m[0m[0;34m[0m[0m
[0;32m/nix/store/rg3m2aq0i0897r4cmx3a3cy1gjx0ragp-python3.8-mdtraj-0.0/lib/python3.8/site-packages/mdtraj/nmr/shift_wrappers.py[0m in [0;36mchemical_shifts_spartaplus[0;34m(trj, rename_HN)[0m
[1;32m 275[0m [0mbinary[0m [0;34m=[0m [0mfind_executable[0m[0;34m([0m[0mSPARTA_PLUS[0m[0;34m)[0m[0;34m[0m[0;34m[0m[0m
[1;32m 276[0m [0;32mif[0m [0mbinary[0m [0;32mis[0m [0;32mNone[0m[0;34m:[0m[0;34m[0m[0;34m[0m[0m
[0;32m--> 277[0;31m [0;32mraise[0m [0mOSError[0m[0;34m([0m[0;34m'External command not found. Looked for %s in PATH. `chemical_shifts_spartaplus` requires the external program SPARTA+, available at http://spin.niddk.nih.gov/bax/software/SPARTA+/'[0m [0;34m%[0m [0;34m', '[0m[0;34m.[0m[0mjoin[0m[0;34m([0m[0mSPARTA_PLUS[0m[0;34m)[0m[0;34m)[0m[0;34m[0m[0;34m[0m[0m
[0m[1;32m 278[0m [0;34m[0m[0m
[1;32m 279[0m [0mnames[0m [0;34m=[0m [0;34m[[0m[0;34m"resSeq"[0m[0;34m,[0m [0;34m"resName"[0m[0;34m,[0m [0;34m"name"[0m[0;34m,[0m [0;34m"SS_SHIFT"[0m[0;34m,[0m [0;34m"SHIFT"[0m[0;34m,[0m [0;34m"RC_SHIFT"[0m[0;34m,[0m [0;34m"HM_SHIFT"[0m[0;34m,[0m [0;34m"EF_SHIFT"[0m[0;34m,[0m [0;34m"SIGMA"[0m[0;34m][0m[0;34m[0m[0;34m[0m[0m
[0;31mOSError[0m: External command not found. Looked for sparta+, SPARTA+, SPARTA+.linux in PATH. `chemical_shifts_spartaplus` requires the external program SPARTA+, available at http://spin.niddk.nih.gov/bax/software/SPARTA+/
OSError: External command not found. Looked for sparta+, SPARTA+, SPARTA+.linux in PATH. `chemical_shifts_spartaplus` requires the external program SPARTA+, available at http://spin.niddk.nih.gov/bax/software/SPARTA+/
(nmr.ipynb; nmr_eval.ipynb; nmr.py)