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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>
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<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>
<p style="direction: ltr;">Thanks!<br>
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<pre style="direction: ltr;" class="moz-signature" cols="72">--
Inon Sharony
ינון שרוני
972-3-6407634
Please consider your environmental responsibility before printing this e-mail.</pre>
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