FSAPT calculations for cucurbiy[7]uryl complex with L-DOPA

Dear All,

I am currently working on calculating the FSAPT interaction energy for the L-DOPA@CB7 complex. This is my first attempt at performing such calculations, and I’m facing an issue that I hope you can help me with.

I aim to calculate the interaction energy between the amine group of L-DOPA and the CB7 molecule for amino acids with different side chain sizes. To achieve this, I’ve successfully calculated the FSAPT0 energy.

Here’s the problem I’m encountering:

I’ve decided to split the L-DOPA ligand at the C-N bond to isolate the amine group. Additionally, I’ve divided the CB7 molecule in half for the analysis. After running the fsapt.py script, I’m getting the following error:

File "/home/maura/psi4conda/share/psi4/fsapt/fsapt.py", line 1085, in <module>
    stuff = compute_fsapt(dirname, False)
  File "/home/maura/psi4conda/share/psi4/fsapt/fsapt.py", line 925, in compute_fsapt
    order2  = extract_order2_fsapt(osapt, total_ws['A'], total_ws['B'], frags)
  File "/home/maura/psi4conda/share/psi4/fsapt/fsapt.py", line 503, in extract_order2_fsapt
    val = np.einsum('i,ij,j', valueA, value, valueB)
  File "/home/maura/psi4conda/lib/python3.10/site-packages/numpy/core/einsumfunc.py", line 1371, in einsum
    return c_einsum(*operands, **kwargs)
ValueError: operands could not be broadcast together with remapped shapes [original->remapped]: (204,)->(204,newaxis) (203,452)->(203,452) (453,)->(453)

I would greatly appreciate any guidance or advice on what I might be doing wrong in my calculation setup. If you need additional information, please let me know. I am attaching all files from fsapt folder and cb7_Ldopa.txt (output form fsapt calculations).

Thank you in advance for your help!


Disp.dat (2.2 MB)
Elst.dat (2.2 MB)
Exch.dat (2.2 MB)
fA.dat (71 Bytes)
fB.dat (435 Bytes)

fragA.dat (9.2 KB)
fragB.dat (19.0 KB)
fsapt.dat (36 Bytes)
geom.xyz (11.1 KB)
IndAB.dat (2.2 MB)
IndBA.dat (2.2 MB)
QA.dat (191.7 KB)
QB.dat (1.1 MB)
timer.dat (454 Bytes)
ZA.dat (3.7 KB)
ZB.dat (3.7 KB)
cb7_Ldopa.txt (168.3 KB)

That reminds me of this issue An running error in fsapt.py · Issue #2281 · psi4/psi4 · GitHub . Please check that your data (fsapt/ dir) and your analysis script (fsapt.py) are from the same, preferably recent, version.


Thank you. Yes, it was a version problem. I calculated the FSAPT energy in one version of psi4 on the cluster and used a fsapt.py on my desktop computer from the newest version. When the calculation was done on the same version, it worked like a dream.

Lesson learned.