Interfacial entropy calculations of water via waterEntropy have been updated to include the option to run analysis per-frame in a parallel fashion. Additionally, the option to include the simulation target temperature as an argument has been included and should be integrated to use the temperature set in the config file, rather than the default value of 298K.
Interfacial entropy calculations of water via waterEntropy have been updated to include the option to run analysis per-frame in a parallel fashion. Additionally, the option to include the simulation target temperature as an argument has been included and should be integrated to use the temperature set in the config file, rather than the default value of 298K.