search

abelcarreras / DynaPhoPy

Phonon anharmonicity analysis from molecular dynamics
http://abelcarreras.github.io/DynaPhoPy/
MIT License
113 stars 51 forks source link

MD ensemble selection #32

Closed 1041176461 closed 4 months ago

1041176461 commented 4 months ago

Dear developer, I have a question about the selection of MD ensemble when using the Dynaphopy. Does the software only support MD trajectories obtained by NVT ensemble? Is it possible to calculate anharmonic effects based on trajectories obtained from NVE and NPT ensembles? Best regards, jiyy

abelcarreras commented 4 months ago

Hi @1041176461, the theory behind dynaphopy is valid for NVT. Therefore if you want to use it for other ensambles you need to know very well what you are doing and what information you can use. In principle as long as you have a constant volume simulation dynaphopy will run. For NVE, for instance, I would say that you can use the anharmonic frequencies. For NPT I would suggest (if possible) to just find the unit cell parameters at the desired temperature, fix them and compute and NVT.

1041176461 commented 4 months ago

Thanks for your suggestions!