yes exactly thats what I am trying to do.. Thanks a lot for the suggestion<br clear="all">Ramya<br>
<br><br><div class="gmail_quote">On Sat, Nov 26, 2011 at 7:26 AM, <span dir="ltr"><<a href="mailto:chris.neale@utoronto.ca">chris.neale@utoronto.ca</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">
Do you mean that you do constrained position simulations and want to know how to process the force? If so, read about thermodynamic integration (TI). I mostly work with US and position restraints, but for absolute constraints I believe that you should take the average force at each constrained position and do a trapezoidal integration of the mean force. Surely somebody has written a paper on this that you can read.<br>
<br>
Chris.<br>
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-- original message --<br>
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Hi<br>
I do constrained force simulations and i have the pullf.xvg and pullx.xvg<br>
files.. I want to know how to calculate the force for each simulation and i<br>
how to integrate the forces.. can some one help me.<span class="HOEnZb"><font color="#888888"><br>
<br>
<br>
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