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>`_.
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 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
Mapping Design
--------------
--------------
...
@@ -72,7 +72,7 @@ Model Generation
...
@@ -72,7 +72,7 @@ Model Generation
The process of model generation after having created the mapping and bond definition files is automated by PyCGTOOL.
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::
In the simplest case, a parameter set may be generated simply by passing the four input files to PyCGTOOL::