On 12/24/2011 6:23 PM, Inon Sharony wrote:
Good morning!
I'm running GMX 4.5.4 using the sd integrator and I'm trying to couple
only some of my T-couple groups to thermal reservoirs, i.e. I'd like
to have at least one group for which tau_T=0. However, grompp gives me
an error saying tau=0 is not acceptable with sd. I do not run into any
such problems when using the vv-avek integrator with Nosé-Hoover
thermostat.
The "T-coupling" inherent with SD and that used with MD are implemented
in different ways, and the configurability of the latter does not apply
to the former.
Clearly, what I want is that for the group/s with tau_T=0, the
integration would actually simplify to the md integrator. Can the code
be altered to accept tau_T=0 for some T-couple groups while using the
sd integrator (just as is accepted by the vv-avek integrator with the
Nosé-Hoover thermostat)?
I guess it probably could be altered along these lines, but you'd have
to have considered the contents of src/mdlib/update.c carefully to make
a real judgement about that.
Mark
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