This class reads and extract all information from topology files of the molecules specified in the simulation box. The aim was creating an independent class for editing and updating the topologies if necessary.
Further editing functions should be easy to add.
Simulation box link
Topology dictionary
Methods
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Create an itp file from a GROMACS topology contain everything except |
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This function reads a topology file and saves all information and data in a dictionary, accessible with the section’s header. |
Generate topology files. |