Hi everybody,
I have a system where some of the species are charged and some are not. But overall the system is neutral. Is there any option to exclude the calculation of long range interaction between the uncharged species as well as cross interaction between the charged and uncharged species? This can make my computation enormously faster. Any comments are highly appreciable. Thanks in advance.
kind regards
Bhaskar
Hi everybody,
I have a system where some of the species are charged and some are not. But overall the system is neutral. Is there any option to exclude the calculation of long range interaction between the uncharged species as well as cross interaction between the charged and uncharged species?
Try kspace_style pppm/cg
This can make my computation enormously faster. Any comments are highly appreciable. Thanks in advance.
I don't agree on the "enormously" part, since most of the effort in
pppm is dependent on volume, not number of particles and thus the
speedup is limited.
Cheers,
Axel