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">On 5 October 2010 14:56, vinothkumar mohanakrishnan <span dir="ltr"><<a href="mailto:kmvinoth@gmail.com">kmvinoth@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;">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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