Constraint Options

[sbembenek18]

rather than using the keywords 'atoms' or 'elements' for $constrain, is it possible to simply have 'all' as an option -- as in all atoms in the file.

[MtoLStoN]

We provide already the possibility to constrain all bonds, torsions and angles by setting a detailed input as:

$constrain
   all bonds=true
   all angles=true
   all torsions=true

Is this sufficient for your use case or do you need another option? Additionally, you could constrain all atoms by just using a range of atoms.

$constrain
   atoms=1-XX

[Albkat]

This feature will be covered by this PR #928

[sbembenek18]

Thanks