[gmx-users] Thermostats in a NEMD

Manik Mayur manik.mayur at gmail.com
Tue Sep 1 18:21:41 CEST 2009


Is there a way in GROMACS to apply a thermostat to the thermal component of
the kinetic energy of a particle rather than the whole KE (Thermal
KE+Streaming KE)?
Can we use profile based thermostats in GROMACS? Or if I have to modify the
code, can somebody help me with some pointers to start with?


Manik Mayur
Graduate student
Microfluidics Lab
Dept. of Mechanical Engg.
IIT Kharagpur
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20090901/12b4acdd/attachment.html>

More information about the gromacs.org_gmx-users mailing list