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  • Berk Hess's avatar
    28697ebf
    Improve the deform option · 28697ebf
    Berk Hess authored and Magnus Lundborg's avatar Magnus Lundborg committed 
    The deform option would scale the coordinates and did not correct
the velocity of atoms when they were shifted by a periodic vector.
These issues have been fixed now, which makes the deform option
suitable for shear flows.
To initialize the flow the mdp option deform-init-flow has been added.

Fixes #4607

Closes #4607
    28697ebf
    Improve the deform option
    Berk Hess authored and Magnus Lundborg's avatar Magnus Lundborg committed 
    The deform option would scale the coordinates and did not correct
the velocity of atoms when they were shifted by a periodic vector.
These issues have been fixed now, which makes the deform option
suitable for shear flows.
To initialize the flow the mdp option deform-init-flow has been added.

Fixes #4607

Closes #4607