unable to execute the tutorial

[pritam0070]

ModuleNotFoundError: No module named 'aceprep'

During handling of the above exception, another exception occurred:

RuntimeError Traceback (most recent call last)
Cell In[16], line 1
----> 1 prot = systemPrepare(prot, pH=7.0)

[pritam0070]

BuildError Traceback (most recent call last)
Cell In[29], line 2
1 from htmd.home import home
----> 2 tryp_charmm = charmm.build(tryp_solv, outdir='build-charmm')

File ~/mambaforge/envs/htmd/lib/python3.9/site-packages/htmd/builder/charmm.py:394, in build(mol, topo, param, stream, prefix, outdir, caps, ionize, saltconc, saltanion, saltcation, disulfide, regenerate, patches, noregen, aliasresidues, psfgen, execute, _clean)
392 molbuilt.read(path.join(outdir, "structure.psf"))
393 else:
--> 394 raise BuildError(
395 "No structure pdb/psf file was generated. Check {} for errors in building.".format(
396 logpath
397 )
398 )
400 if ionize:
401 os.makedirs(path.join(outdir, "pre-ionize"))

BuildError: 'No structure pdb/psf file was generated. Check /home/pk/Documents/MD_HTMD/build-charmm/log.txt for errors in building.'

[stefdoerr]

Hi, for the first error you will have to either mutate or remove the non-canonical residues in your protein. AcePrep is only available in the commercial version and allows preparation of non-canonical residues.

As for the second error please attach the log.txt which the error mentions.