[gmx-users] how to exclude some atoms from coulomb interaction calculation?

[Cherry Y. Yates]

Dear all,

I did a massive MD simulation of nanostructure. In my calculation, over 80% atoms have zero charge and the main CPU time is devoted to Coulomb interaction. I wonder if anyone knows how to exclude these neutral atoms from Coublomb interaction so that a lot of CPU time will be saved.

Many thanks,

Cherry

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