Construct¶

class poresim.construct.Construct(sim_link, box_link, mols, struct)¶

This class creates shell-files for generating the and filling the simulation box using GROMACS.

Parameters:

Methods

`_fill`()	This function creates a shell file for continuously filling a pore simulation manually.
`_pos_dat`()	Helper function to create position files for Gromacs to insert molecules in the reservoir, in the pore or in a specify area of a box system
`_structure`()	Create a shell file for constructing and filling the simulation box using GROMACS.
`_topol_index`(file_out, path)	Helper function for updating the topology and creating an index file, if the simulated system is a pore.
`generate_files`()	Generate structure files and shells.