Dear Ross,<br> To use thermodynamic integration, you use Lagrange multipliers in put your input file. <br><br>input file should look like<br><br><br> &COLLECTIVE<br> COLVAR 1<br> INTERMOLECULAR T <br>
TARGET [angstrom] 1.0 <br> TARGET_GROWTH [angstrom*fs^-1] 0.1 <br> TARGET_LIMIT [angstrom] 1.2 <br> &END<br> &LAGRANGE_MULTIPLIERS ON<br> COMMON_ITERATION_LEVELS 3 <br> &END <br>
&END <br><br><br><br>The average of lagrange multiplier gives the mean force acting on reaction coordinate. Read "Computation of the pK of liquid water using coordination<br>constraints" by Sprik (Chemical Physics 258 (2000) 139,150) for details about this method. This will also tell you how to remove the error introduced during the thermodynamic integration.<br>
<br>Carry out the simulation at many no. of distances. Integration of these forces give you the free energy.<br><br>Regards,<br>Sandeep<br><br><br><div class="gmail_quote">On Sun, Dec 11, 2011 at 7:02 AM, shoutian sun <span dir="ltr"><<a href="mailto:sunshou...@yahoo.com.cn">sunshou...@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"><div><div><div><span>Dear </span>Sandeep,</div><div>Thanks for your reply. Actually, I want to use the <br></div><div> Thermodynamic integration, and I have no experience <br>
</div><div>on this method. Could give me some advice?</div><div><br></div><div>Look forward to your reply.</div><div>Best regards,</div><div>Ross,sun</div><br></div></div><font color="#888888">
<p></p>
-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br>
To unsubscribe from this group, send email to <a href="mailto:cp2k%2Bun...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>.<br>
For more options, visit this group at <a href="http://groups.google.com/group/cp2k?hl=en" target="_blank">http://groups.google.com/group/cp2k?hl=en</a>.<br>
</font></blockquote></div><br>