Hi Sourabh,

There is no the best classical force field. Actually, there are hundreds of them, and all serve different purposes and have been designed for a particular range of applications.

Open your question: which nanoparticles? what phenomena are you wanna investigate?

Best wishes

Hi Sourabh,

There is no the best classical force field. Actually, there are hundreds of them, and all serve different purposes and have been designed for a particular range of applications.

Open your question: which nanoparticles? what phenomena are you wanna investigate?

Best wishes

you can choose CHARMM, UFF,etc

I totally agree with the answer of Denys Biriukov

You should take time to point out what do you want to investigate. Search on literature is there any work relate to yours, which model they did they use, why did they choose that model and so on.

1) Denys Biriukov is absolutely right

2) "metal-oxides nanoparticles" directly excludes significant part of FF widely used in bio-applications (MMFF, GAFF, OPLSAA, etc). So one will be limited to Dreiding, UFF or something created specifically for particular purpose.

Also DFTB might be of use for such systems (and give results of higher quality), if you elements fit to matsci or trans3d sets.