[gmx-developers] Stillinger-Weber potentials in GROMACS

Berk Hess hess at kth.se
Mon Nov 2 15:47:52 CET 2020


I assume you need Stillinger-Weber including three body potentials 
between varying, spatially close triplets? That is not something we plan 
to implement. You would need triplet lists for that, or loop over pairs 
of pairs. Because of the highly optimized nature of GROMACS this would 
be a lot of work to implement.



On 2020-11-02 13:55, Stephan Mohr wrote:
> Dear developers,
> I wanted to ask whether there are any plans to implement 
> Stillinger-Weber (SW) potentials in GROMACS. I would like to use them 
> for a coarse grained description of water (see e.g. Molinero and 
> Moore, J. Phys. Chem. B 113, 4008 (2009)).
> I could use LAMMPS with this potential, but since this code is 
> typically much slower than GROMACS I would again lose a good part of 
> the speed up obtained by the coarse grained description. So an 
> implementation of SW potentials in GROMACS would be a much better 
> solution.
> Are there any plans to add this feature in the near future?
> Many thanks in advance.
> Kind regards,
> Stephan
> Stephan Mohr, PhD
> Senior Researcher
> Barcelona Supercomputing Center*
> *C/ Jordi Girona 29, 08034 Barcelona, Spain
> Tel: +34 934 13 79 10
> Email: stephan.mohr at bsc.es <mailto:stephan.mohr at bsc.es>
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