search

UoA-eResearch / molpath

0 stars 0 forks source link

Improve h-bonds (base off distance/proximity) #10

Open warrickct opened 6 years ago

warrickct commented 6 years ago

Additional info: Hydrogen bonding should ‘feel’ stronger as the participating groups come into the right proximity (i.e., the white throbbing projection shouldn’t appear until an O comes near an H) – adding distance dependence first, then angle dependence

David's comment - hbonds now have a switching function which can be altered (in code)

Warrick's comment - ^ h-bond slider determines bonding strength, need to check if it influences distance and probably need to add angle-based functionality.

ddoak commented 5 years ago

Currently the distance is fixed (sphere cast uses NH bond length x 3) The code has some simple distance based scaling to smooth the strength of the joint spring. Angular dependence and occupancy (i.e. competition between multiple donors) are not modelled.