Support for constraints in RandomVelocities
#618
Merged
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Previously, the
RandomVelocities
snapshot modifier did not account for constraints. This could cause problems in committor simulations (or aimless shooting, when we add that).This PR adds
OpenMMEngine.apply_constraints
. This does not require that other engines (e.g.,Toy
) include anapply_constraints
method. That keeps the simplest engines simple, in cases where there's no such thing as constraints.apply_constraints
function to OpenMM enginesnapshot.engine.apply_constraints(snapshot)
inRandomVelocities
, withintry: except: