hi anil<br><br>i get the potential energy at the end of the mdrun. if i want to calulate the deviation with what i should compare and calculate the deviation.can you be more specific.<br><br>Regards<br>Vinoth<br><br><div class="gmail_quote">
On Tue, Oct 5, 2010 at 4:51 PM, Anil Mhashal <span dir="ltr"><<a href="mailto:anil2000.2008@gmail.com">anil2000.2008@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
To check ur equilibration, just look at the potential energy and find out the deviation in the energy if the deviation in the energy is within 10% then ur equilibration is successful... <br><br><div class="gmail_quote"><div>
<div></div><div class="h5">On 5 October 2010 14:56, vinothkumar mohanakrishnan <span dir="ltr"><<a href="mailto:kmvinoth@gmail.com" target="_blank">kmvinoth@gmail.com</a>></span> wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div><div></div><div class="h5">Hi all<br><br>Suppose say i have a box of decane molecules and i want to equilibrate. say i have all the necessary files to run mdrun. on what basis i say whether my equilibration is successful r not after the mdrun. what properties i should measure to know whether my equilibration was successful.<br>
<br>Regards<br>Vinoth<br>
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Physical Chemistry Division<br><div>National Chemical Laboratory</div><div>Pune </div></div><br>
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