Thank you, <br><br>What about the pressure that need to be used at that temperature<br>(for a system of a protein in tip4p water)<br><br>Thank you<br>With Regards<br>Kavya<br><br><div class="gmail_quote">On Mon, Oct 17, 2011 at 3:29 PM, bipin singh <span dir="ltr"><<a href="mailto:bipinelmat@gmail.com">bipinelmat@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">As far as I know we do energy minimization at room temperature only.<br>
Only during equilibration<br>
(NVT and NPT) we use high temperature for maintaining proper density<br>
before starting the final production run.<br>
<div><div></div><div class="h5"><br>
On Mon, Oct 17, 2011 at 15:15, Kavyashree M <<a href="mailto:hmkvsri@gmail.com">hmkvsri@gmail.com</a>> wrote:<br>
> Dear users,<br>
><br>
> For simulating a protein at high temperature (more than 300K,<br>
> less than 400K) using OPLSAA forcefield, what are the parameters<br>
> other than Temperature that need to be taken care of?<br>
> Does the energy minimization step also needs to be done at high<br>
> temperature? (here my aim is not to simulate an unfolding event)<br>
> I have a reference -<br>
> Biophysical Journal Volume 94 June 2008 4444–4453<br>
><br>
> Any other references or suggestions will be helpful.<br>
><br>
> Thanking you<br>
> With Regards<br>
> M. Kavyashree<br>
><br>
><br>
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-----------------------<br>
Regards,<br>
Bipin Singh<br>
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