### Enhancement / New features #### high-priority (1) #### moderate (2) - more pytest tests #### minor (3) - show the % value of occupancy for each interaction on the image in PLIF_occupancy.html #32 > [!Note] > May not be possible to implement in StreaMD, depends on ProLIF package (PLIF_occupancy.html is generated by ProLIF module) - option to change the `font/label color` and `size/bold` for plif.png and plif_framemap.png #32 #### good to have (require external expertise) - replace commercial Gaussian to Orca/Gamess for ligand parametrization - add support of mixed-solvent simulations - membrane simulations support ### major changes - add support of OpenMM (+different MD engines) ### in-progress - Verbose argument. Show in the terminal the verbose information from Gromacs #32 ### done - gmx_MMPBSA_ana analysis, add possibility to run decomposition analysis #31 #32 - more convenient replicas runs #35 - save last frame pdb after MD - documentation - option to change box shape and edge distance #38 ### not relevant - support of `multiple receptors × multiple ligands` run #44 > [!Note] > Any external help and contribution would be very appreciated!
Enhancement / New features
high-priority (1)
moderate (2)
minor (3)
Note
May not be possible to implement in StreaMD, depends on ProLIF package (PLIF_occupancy.html is generated by ProLIF module)
font/label colorandsize/boldfor plif.png and plif_framemap.png Suggestion to include features in next version release #32good to have (require external expertise)
major changes
in-progress
done
not relevant
multiple receptors × multiple ligandsrun Feature Request: Allow Reusing Pre-generated Ligand Parameters to Avoid Repeated Antechamber Runs #44Note
Any external help and contribution would be very appreciated!