Ab initio molecular dynamics - Prace Training Portal

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Constrained MD simulationOne can fix some geometrical parameters and compute the force to this constraint.MetaDynamics allows treatment of more complex reaction.Free energy difference is an integral of this forceTedious calculations since they need long simulation to get good averaging.The constraint can slowly grow or it can be fixed (the later turned out to be moreefficient)Al - ClHHOAl --- ClHHO
Constrained MD simulationTest the hysteresis – grow and reduce the constraint. Theresult should be the same
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Ab initio molecular dynamics - Prace Training Portal

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