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Feature #2866

Alternative non-bonded potentials

Added by David van der Spoel 3 months ago. Updated 3 months ago.

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New
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Normal
Category:
mdrun
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hard
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Support for non-bonded potentials other than Lennard-Jones 12-6 would be valuable.

Examples are
- Buckingham (Proc. R. Soc. London Ser. A 168 (1938) 264)
- Wang et al. (JCTC 9 (2013) 452) which we showed to be an enormous improvement over LJ 12-6 and LJ 8-6 (Walz et al. JCTC 14 (2018) 5933).
- Rydberg

All of these have an exponential term with one of the parameters inside the exp function, which means they can not easily be tabulated.

History

#1 Updated by Erik Lindahl 3 months ago

My plan is that we'll support Buckingham in accelerated kernels (CPU & GPU) once we've moved to a templated setup, but anything beyond that currently has so limited usage that it would have to go in some sort of generic slow kernel.

#2 Updated by Mohammad Ghahremanpour 3 months ago

This is a good argument in general. But, any potential function or any algorithm have limited usage until they get implemented and users start using them.

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