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On 05/11/2011 08:15 AM, Yao Yao wrote:
<blockquote cite="mid:33773.59548.qm@web120409.mail.ne1.yahoo.com"
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<td style="font: inherit;" valign="top">Hi gmxers,
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<div>I am working on qmmm treatment of a heat shock
protein. </div>
<div>Heat-sensitive part is treated quantum mechanically,
while the other parts classically.</div>
<div><br>
</div>
<div>I am hence wondering if it is available and
applicable in gromacs that this qm part can be heated
and cooled for temperature variation purpose, maybe like
using the same index for qm part and defining it as a
different temperature/energy group. <br>
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<br>
It can probably be done, but it sounds like buying trouble to fix a
non-problem. Why not change the whole system temperature?<br>
<br>
Mark<br>
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