[gmx-users] selective temperature coupling

Stephan Dammer S.M.Dammer at tnw.utwente.nl
Tue Apr 26 16:16:05 CEST 2005


I would like to do some NEMD-simulations of flow of a LJ-fluid between
two parallel solid walls. Usually in such simulations, one does not couple
all velocity components of the fluid to a heat bath but only that which is
perpendicular to the flow. As far as I understand, that feature is not
included in GROMACS. Hence, it would need some modification of the code to
couple, let's say, only the y-coordinate to a heat bath (e.g., by Langevin
dynamics) and not the x and z component. Could you perhaps give me a hint,
where the best location would be for such a modification (update.c?).
Since such flow simulations are becoming more popular, it might be
interesting for the developers to include something like this in a future
version of GROMACS.

With best regards,

Dr. Stephan M. Dammer                         University of Twente
e-mail: s.m.dammer at tnw.utwente.nl             Physics of Fluids
web: http://stilton.tnw.utwente.nl/~dammer/   P.O. Box 217, 7500 AE Enschede
telefone: [+31] (53) 489 2486                 The Netherlands
fax:      [+31] (53) 489 8068                 room: CT-A 124

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