Changes from previous versions

The changes made from 5.2.0 to 5.2.4

• v.5.2.1: Option for semianizotropic NPT ensemble, with separate pressure control along Z-axis and in XY-plane, is introduced

• v.5.2.2: In the expanded ensemble mode, an automatic tuning of balancing factors using Wang-Landau algorithm is implemented (contribution by Nikolai Volkov)

• v.5.2.3: A bug corrected which lead to incorrect computations of solvation free energies for large molecules due to incorrect computations of intramolecular nonbonded electrostatic interaction (affect versions 5.2.1-5.2.2)

• v.5.2.4: Algorithm for WL iterations is changed. One WL interations is no longer linked to parameter Serie_average , but is determined by requirement that the system has walked at least Num_pass (default 2) times between the end subensembles.

  Module restime.f , computing residense times, is added to the analysis suite.

  .mmol file are no longer necessary for some types of analysis of trajectories.

The changes made from v.5.1 to 5.2:

• Expanded ensemble method for calculation of solvation free energy is now included into main MDynaMix package. The program computes the free energy difference upon addition of one or several molecules. Automatic tuning of balancing factors using Wang-Landau algorithm is implemented

• Option for ``semiisotropical'' NPT ensemble with separate pressure conrol in Z direction and in XY plane is introduced

• Option for gradual change of volume (density) to a target value