[gmx-developers] Stillinger-Weber potentials in GROMACS
stephan.mohr at bsc.es
Mon Nov 2 13:55:12 CET 2020
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.
Stephan Mohr, PhD
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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