[gmx-developers] Thermostatting in selected directions

[Milan Predota]

Hi,

I need to do NEMD simulations of flows and for correct thermostatting 
I'd need to select only 1 or 2 velocity directions used for setting the 
temperature.

I need  e.g. to calculate  kinetic energy only from v_x and v_y and 
avoid v_z where there is a nonzero and a priory unknown streaming velocity.

The temperature coupling would act of course only on the v_x and v_y 
components, leaving the v_z to equilibrate due to intermolecular 
interactions.

I have done this in my own MD code (only water + ions) with success, 
http://dx.doi.org/10.1021/acs.langmuir.6b02493

but I'm now using Gromacs for more complex molecules.

I don't find this feature even in Gromacs 2016. *Is there a plan to 
incorporate this feature in Gromacs?*

I guess to modify the source code by myself would be a tedious and 
dangerous task.

I have found out that LAMMPS probably has this feature
http://lammps.sandia.gov/doc/compute_modify.html
http://lammps.sandia.gov/doc/fix_temp_berendsen.html 
<http://lammps.sandia.gov/doc/fix_temp_csvr.html>
http://lammps.sandia.gov/doc/fix_temp_csvr.html
http://lammps.sandia.gov/doc/fix_nh.html

but I'd prefer to continue using Gromacs.
Many thanks,
Milan

Institute of Physics and Biophysics
Faculty of Science, University of South Bohemia
Branisovska 1760, 370 05 Ceske Budejovice
Czech Republic
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