The reference simulation for the parametrisation of atenolol was performed using the GROMOS 54A7 united atom forcefield with a topology from the `ATB database <https://atb.uq.edu.au/molecule.py?molid=23433>`_.
A single molecule of atenolol was solvated and equilibrated, before collecting a 50 ns trajectory using the GROMACS molecular dynamics simulator.
A reduced copy of this trajectory is provided in the tutorial files since the original is prohibitively large.
A reduced copy of this trajectory is provided in the tutorial files (as ref.xtc, ref.gro contains the initial structure) since the original is prohibitively large.
Mapping Design
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@@ -72,7 +72,7 @@ Model Generation
The process of model generation after having created the mapping and bond definition files is automated by PyCGTOOL.
In the simplest case, a parameter set may be generated simply by passing the four input files to PyCGTOOL::