i need to study interaction of nano materials with some organic and inorganic materials in different physical conditions by ab initio md simulation.
Can any one suggest the best ab initio md simulation software package in windows OS for studying nano materials in different conditions ?
Sufian Alnemrat
I know LAMMPS and QUAN|TUM ESPRESSO packages have a windows version and both can do many calculations.
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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.
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