[gmx-users] On the usage of SD integrator as the thermostat

James Starlight jmsstarlight at gmail.com
Thu Nov 22 16:16:49 CET 2012

Dear Gromacs Users!

In manual I've found possibility of the usage of the sd (langeven's
dynamics) integrator as the thermostat.

It's known that friction coefficient in the Langeven's equations is
defined as m/Tau_t. So the  high values of tau t can be appropriate
for the modeling of the thermostat without t_coupl. Also I know that
friction coefficient for such simulation must  corresponds to the
viscosity of the system.  In Gromacs manual I've found that Tau-t= 2.0
ps can be appropriate value for such simulations. Does this value
suitable for water-soluble system only ? What Tau_t should I use for
modeling of the membrane proteins in the lipid-water environment which
has higher viscosity ?

Thanks for help,


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