[gmx-users] non-bonded kernels for water

Mark Abraham mark.j.abraham at gmail.com
Fri Jul 24 13:27:36 CEST 2015


This depends what cutoff scheme you are using. Only the group scheme has
interaction-specific kernels for water, and those are still available in
plain-C versions if you compile with GMX_SIMD=None. One would not really
call any of that "highly optimized." We don't encourage the use of any of
the above, but it's available for reference.


On Thu, Jul 23, 2015 at 6:30 PM Sikandar Mashayak <symashayak at gmail.com>

> Hi,
> I am wondering what non-bonded kernel is used for water simulations when
> gromacs is built with None SIMD option? Is it plainC or water specific
> highly optimized kernel? I understand that there are highly optimized
> kernels specific to water and are they still used even if SIMD=None?
> Thanks,
> Sikandar
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