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<div class="moz-cite-prefix">Hi,<br>
<br>
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.<br>
<br>
Cheers,<br>
<br>
Berk<br>
<br>
On 2020-11-02 13:55, Stephan Mohr wrote:<br>
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Dear developers,<br>
<br>
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)).<br>
<br>
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.<br>
<br>
Are there any plans to add this feature in the near future?<br>
<br>
Many thanks in advance.<br>
<br>
Kind regards,<br>
Stephan<br>
<div class="moz-signature">
<title></title>
<p><font color="#666666">Stephan Mohr, PhD</font><br>
<font color="#666666"> Senior Researcher<br>
</font><font color="#666666"><span style="color:#595959"
lang="ES">Barcelona Supercomputing Center</span><b><span
style="color:#595959" lang="ES"><br>
</span></b></font><span style="color:#595959" lang="ES">C/
Jordi Girona 29, 08034 Barcelona, Spain<br>
</span><span style="color:#595959" lang="ES"><span
class="m_-1078488899297932524tel">Tel: +34 934 13 79 10<br>
</span></span><font color="#666666">Email: <a
class="m_-1078488899297932524moz-txt-link-abbreviated"
href="mailto:stephan.mohr@bsc.es" target="_blank"
moz-do-not-send="true">stephan.mohr@bsc.es</a><br>
</font></p>
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