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Commit 9f88329e authored by David W. Wright's avatar David W. Wright
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Edit the tutorial text to agree with the provided atomistic trajectory filenames

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1 merge request!13Tutorial clarifications
......@@ -12,7 +12,7 @@ Atomistic Simulation
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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::
pycgtool.py -g atenolol.gro -x atenolol.xtc -m atenolol.map -b atenolol.bnd
pycgtool.py -g ref.gro -x ref.xtc -m atenolol.map -b atenolol.bnd
This will create two output files ``out.gro``, the mapped CG coordinates, and ``out.itp``, the calculated CG model parameters.
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