<html>
<head>
<meta http-equiv="content-type" content="text/html; charset=utf-8">
</head>
<body bgcolor="#FFFFFF" text="#000000">
<p>Hi,</p>
<p>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.</p>
<p>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.</p>
<p>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.</p>
<p>I have done this in my own MD code (only water + ions) with
success, <a href="http://dx.doi.org/10.1021/acs.langmuir.6b02493">http://dx.doi.org/10.1021/acs.langmuir.6b02493</a></p>
<p>but I'm now using Gromacs for more complex molecules.</p>
<p>I don't find this feature even in Gromacs 2016. <b>Is there a
plan to incorporate this feature in Gromacs?</b></p>
<p>I guess to modify the source code by myself would be a tedious
and dangerous task.<br>
</p>
I have found out that LAMMPS probably has this feature<br>
<a href="http://lammps.sandia.gov/doc/compute_modify.html">http://lammps.sandia.gov/doc/compute_modify.html</a><br>
<a href="http://lammps.sandia.gov/doc/fix_temp_csvr.html">http://lammps.sandia.gov/doc/fix_temp_berendsen.html</a><br>
<a href="http://lammps.sandia.gov/doc/fix_temp_csvr.html">http://lammps.sandia.gov/doc/fix_temp_csvr.html</a><br>
<a href="http://lammps.sandia.gov/doc/fix_nh.html">http://lammps.sandia.gov/doc/fix_nh.html</a><br>
<br>
but I'd prefer to continue using Gromacs.<br>
Many thanks,<br>
Milan<br>
<br>
Institute of Physics and Biophysics<br>
Faculty of Science, University of South Bohemia<br>
Branisovska 1760, 370 05 Ceske Budejovice<br>
Czech Republic
</body>
</html>