<jupyter_start><jupyter_text>Introduction<jupyter_code>%load_ext autoreload
%autoreload 2
import moldynmt as mdmt
import os
dir_examples = mdmt.utils.path_examples
#example_pdb_files=os.listdir(dir_examples_pdb)
#print('Files preloaded from the PDB in the examples directory: \n {} \n'.format(example_pdb_files))
#
#example_mol2_files=os.listdir(dir_examples_mol2)
#print('Files preloaded from the MOL2 in the examples directory: \n {} \n'.format(example_mol2_files))
#PDB_example_file = os.path.join(dir_examples_pdb,"1li2.pdb")
#MOL2_example_file = os.path.join(dir_examples_mol2,"caffeine.mol2")
## Lists of engines, files and classes MolSysMT can work with.
#mdmt.info_forms()<jupyter_output><empty_output><jupyter_text>Loading systems<jupyter_code>#mdmt.info_load(to_form='mdtraj')
#mdmt.info_load(from_form='xtc')
md_mdtraj = msmt.load(PDB_example_file,'mdtraj')
msmt.get_form(md_mdtraj)
## Getting the form of an item
system_unknown_form = msmt.load(PDB_example_file,'mdtraj')
msmt.get_form(system_unknown_form)
msmt.get_form("PDB:1sux")
msmt.get_form(MOL2_example_file)
## Converting items
MOL2_file=os.path.join(dir_examples_mol2,'foo.mol2')
msmt.convert(PDB_example_file,MOL2_file)
msmt.info_convert(from_form='parmed')
msmt.info_convert(to_form='pdb')
msmt.info_convert()
## Selection
## Extract part of a molecular system
## Viewing molecular systems

## Structural Observables
mdmt.rmsd(XTC_example_file,select='name CA')
XTC_mdmt.load(XTC_example_file,'mdtraj')<jupyter_output><empty_output>
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{'chain_length': '2', 'dir': 'jupyter-structured-clean-dedup', 'id': '6266', 'license': 'MIT', 'n_tokens_mistral': 607, 'n_tokens_neox': 590, 'n_words': 89, 'path': 'examples/en/Introduction_B.ipynb', 'repo_name': 'dprada/molsysmt', 'size': '1505'}