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Are general constraints in $constrain possible?

Open epunzal2 opened this issue 2 years ago • 0 comments

Is your feature request related to a problem? Please describe. Is it possible to have a generalized restraint or some kind of center of mass restraint on xtb?

Describe the solution you'd like For example, a setting in $constrain that allows a linear combination of several distances into one constraint.

Describe alternatives you've considered using ase in python to define own Constraint class and run xtb Calculator?

If possible state how you can assist in providing data or code to to implement the feature I do not know fortran.

Additional context Looks like CHARMM has an implementation of general restrained distances.

epunzal2 avatar Jul 14 '22 20:07 epunzal2