raadyn / aztotmd Goto Github PK

azTotMD 2.0 software (the Program)

The Program is developed with MS Visual Studio for Windows, but you can easily modify it for any platform.
The Program requires CUDA C++ compiler.

You could find the Program code in /src directory.
Use aztotmd.vcxproj project (the main unit is main.cu), not aztot_serial.vcxproj (the main unit is main.cpp).
The aztot_serial.vcxproj project is serial and is not supported now.

You could find executable file for Windows in /exec directory.

Directories "/case study" contain examples of input files for aztotmd.exe:
- case study 1 - 40'000 of Argon atoms controlled by radiative thermostat
- case study 2 -  4'000 abstract atoms with temperature-dependent force field and radiative thermostat