Constraint files for arbitrary water models

[adw62]

For this line here: https://github.com/UCL-CCS/TIES20/blob/master/ties/generator.py#L626

Will this result in the oxygen in TIP4P or SPC water models getting contained? Spotted this while borrowing your code to build constraint files. I'm not sure how important this is but might make the equilibration less effective?

[adw62]

HOH can be common resname for TIP3P aswell

[bieniekmateusz]

Thanks, will update it shortly.

[bieniekmateusz]

Thanks, updated.