Can any one suggest the best ab initio md simulation software package in windows OS for studying nano materials in different conditions ?

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Sufian Alnemrat

I know LAMMPS and QUAN|TUM ESPRESSO packages have a windows version and both can do many calculations.

Alberto Fraile

Here you have a short list

https://nusit.nus.edu.sg/technus/hpc/five-popular-ab-initio-molecular-dynamics-software/

You can try SIESTA, CP2K etc.

whatever the choice I recommend you to run the codes in linux.

best