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  • Giovanni Bussi's avatar
    9974bfce
    Fixed FIT_TO_TEMPLATE with COM/CENTER/GHOST · 9974bfce
    Giovanni Bussi authored 
    ActionWithVirtualAtoms should clean up the force on the virtual
atom when applied. Otherwise, actions computing the force on the
center of mass (such as FIT_TO_TEMPLATE) could compute it
wrongly when virtual atoms are defined.

I also modified a regtest so that it checks what happen when
using COM after FIT_TO_TEMPLATE
    9974bfce
    History
    Fixed FIT_TO_TEMPLATE with COM/CENTER/GHOST
    Giovanni Bussi authored 
    ActionWithVirtualAtoms should clean up the force on the virtual
atom when applied. Otherwise, actions computing the force on the
center of mass (such as FIT_TO_TEMPLATE) could compute it
wrongly when virtual atoms are defined.

I also modified a regtest so that it checks what happen when
using COM after FIT_TO_TEMPLATE
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