<html><head></head><body bgcolor="#FFFFFF"><div><br><div><div><br></div></div></div><div><br>Op 25 dec 2011 om 09:21 heeft Inon Sharony <<a href="mailto:InonShar@TAU.ac.IL">InonShar@TAU.ac.IL</a>> het volgende geschreven:<br><br></div><div></div><blockquote type="cite"><div>Good morning, Mark!<br><br>How do I officially request this as a feature of the next version of GROMACS? Post to the developers' forum?<br><br></div></blockquote><div>Your best bet is to implement it yourself and test it and send a proposed patch to <a href="http://gerrit.gromacs.org">gerrit.gromacs.org</a></div><div><br></div><br><blockquote type="cite"><div>Thanks,<br><br>Inon.<br><br>On Saturday, December 24, 2011 12:24:11 PM UTC+2, Mark Abraham wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">
<div bgcolor="#FFFFFF" text="#000000">
On 12/24/2011 6:23 PM, Inon Sharony wrote:
<blockquote type="cite">
<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 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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