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Information for how to run TURBOMOLE, DMD, and QM/DMD calculations within the phd3 framework are provided. Additionally, frequent issues/solutions/techniques for dealing with errors with these software are provided as well.

Getting Started

New users should consult the input files primer to get an idea of how parameters are specified within dmdinput.json, definput.json, and phdinput.json. Furthermore, users should be familiar with turbomole/dmd as well as QM calculations and basic molecular dynamic simulations prior to beginning a QM/DMD simulation.