Finite temperature string method for the study of rare events

Article Abstract:

The method for determining effective transition pathways, free energy profiles, and transition rates in complex systems with multiscale energy landscapes is presented. The results reveal that on weighting these surfaces by the stress free configurations distribution, an effective transition pathway is obtained, which is a tube in configuration space.

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Triangle of liquid-gas states

Article Abstract:

A study was conducted to show that for a wide group of substances it is possible to construct a triangle with the top at the Boyle point. The straight line, presenting the hypotenuse of the triangle, is located far from the critical point that is the Boyle temperature exceeds the critical temperature by a factor of 3.

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Automatic method for identifying reaction coordinates in complex systems

Article Abstract:

The automatic method for identifying the degrees of freedom from a database of candidate physical variables is developed. The method is used to identify coordinates that provide a good description of isomerization reactions of the alanine dipeptide in vacuum and in explicit solvent.

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