[gmx-developers] Stillinger-Weber potentials in GROMACS

Stephan Mohr stephan.mohr at bsc.es
Mon Nov 2 13:55:12 CET 2020

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 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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