Hi, I got the average force v/s constraint distance obtained from the average Lagrange multiplier. I need the free energy profile. any script to perform the thermodynamic integration?<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, June 15, 2015 at 2:34:30 PM UTC+5:30 nin...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr"><font face="arial, sans-serif">Hi <span style="white-space:nowrap"><span>Sandeep Kumar Reddy</span></span></font><span style="white-space:nowrap">,</span><div><span style="white-space:nowrap"><br></span></div><div><span style="white-space:nowrap">I read many FAQ in this forum. I noted that you have many experiences in the Thermodynamic Integration.  Would you help me to solve the problem at web site:</span></div><div><span style="white-space:nowrap"><br></span></div><div><span style="white-space:nowrap"><a href="https://groups.google.com/forum/#!topic/cp2k/cASE4CtHLhs" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/forum/%23!topic/cp2k/cASE4CtHLhs&source=gmail&ust=1621595551610000&usg=AFQjCNHIifObYXEurfLyzlcpQpVuQZPmEA">https://groups.google.com/forum/#!topic/cp2k/cASE4CtHLhs</a></span></div><div><span style="white-space:nowrap"><br></span></div><div><span style="white-space:nowrap">Any suggestions is appreciated.</span></div><div><span style="white-space:nowrap"><br></span></div><div><span style="white-space:nowrap">Ning <br></span><br>在 2011年12月11日星期日 UTC+8上午2:23:29，Sandeep Kumar Reddy写道：</div></div><div dir="ltr"><div><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">From the information you have provided, nothing is clear to me. Which method would you like to use, umbrella sampling or  Thermodynamic integration ?<br><br>If you can tell me this, i may help you.<br><br><br>Regards,<br>Sandeep<br>
<br><br><div class="gmail_quote">On Sat, Dec 10, 2011 at 8:59 PM, Ross, Sun <span dir="ltr"><<a rel="nofollow">sun...@yahoo.com.cn</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Hi everybody,<br>
Could anyone tell me how to get free energy with constrained MD?<br>
The input file in &MOTION like this:<br>
<br>
  &CONSTRAINT<br>
   &COLLECTIVE<br>
     COLVAR 1<br>
     INTERMOLECULAR<br>
     TARGET [angstrom] 1.2<br>
     TARGET_GROWTH [angstrom] 0.01<br>
     TARGET_LIMIT [angstrom] 3.0<br>
   &END COLLECTIVE<br>
  &END CONSTRAINT<br>
<br>
Thank you in advance.<br>
Best regards,<br>
sun<br>
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