[gmx-users] Can GROMACS compute heat flux?

James james at ryley.com
Thu Feb 27 00:17:56 CET 2020


Hi,

I am interested in testing thermal conductivity at the nano-scale. LAMMPS
has a command to control thermal flux:

https://lammps.sandia.gov/doc/fix_heat.html

But, I cannot find an equivalent command in GROMACS. I know that
thermostats can be set in GROMACS, but they do not seem to have a notion of
how much energy is added or removed. Is this possible to do in GROMACS?

Sincerely,
James Ryley


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