Hawaii program for running trajectory-based calculations

Quick Start

1. Configure your build

Customize your personal build configuration

cp Makefile.config.example Makefile.config

Edit include and link paths in Makefile.config.

2. Compile components

Compile the driver and required modules with potential energy and dipole functions for your use case. Let's take the CO2-Ar system as an example:

make driver.exe
make build/ai_ids_co2ar.so # dipole moment dynamic lib
make build/ai_pes_co2ar.so # potential energy dynamic lib

3. Run simulation

Execute driver with the configuration file specifying the parameters of the the simulation:

./driver.exe ./examples/correlation_co2_ar.conf