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On 12/24/2011 6:23 PM, Inon Sharony wrote:
<blockquote cite="mid:4EF57E0D.2080504@TAU.ac.IL" type="cite">
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<p style="direction: ltr;">Good morning!</p>
<p style="direction: ltr;">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.<br>
</p>
</blockquote>
<br>
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.<br>
<br>
<blockquote cite="mid:4EF57E0D.2080504@TAU.ac.IL" type="cite">
<p style="direction: ltr;"> </p>
<p style="direction: ltr;">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)?</p>
</blockquote>
<br>
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.<br>
<br>
Mark<br>
<br>
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