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<body class='hmmessage'><div style="text-align: left;">Hi,<br><br>You need to do some reading on thermodynamics.<br><br>The enthalpy and entropy are derivatives of the free energy,<br>so the answer is no.<br>For large systems the most efficient way to do it is to also determine<br>the free energy at a lower and/or higher temperature.<br>For small systems one can directly determine the enthalpy from<br>a long simulation, see for instance:<br>http://dx.doi.org/10.1021/jp0641029<br></div><br>Berk.<br><br><hr id="stopSpelling">> Date: Thu, 5 Jun 2008 11:51:41 -0400<br>> From: bobjohnson1981@gmail.com<br>> To: gmx-users@gromacs.org<br>> Subject: [gmx-users] Enthalpy and entropy of binding from thermodynamic integration<br>> <br>> Hello everyone,<br>> I'm calculating the relative free energy of binding of DNA bases on a<br>> carbon nanotube via thermodynamic integration. Because I'm interested<br>> in the relative binding free energies, I'm morphing G into A followed<br>> by A into C and so on.<br>> <br>> My question is, is there a way to extract the relative enthalpy and<br>> entropy of binding from the calculated free energy?<br>> <br>> Thanks,<br>> Bob<br>> _______________________________________________<br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://www.gromacs.org/mailman/listinfo/gmx-users<br>> Please search the archive at http://www.gromacs.org/search before posting!<br>> Please don't post (un)subscribe requests to the list. Use the <br>> www interface or send it to gmx-users-request@gromacs.org.<br>> Can't post? Read http://www.gromacs.org/mailing_lists/users.php<br><br /><hr />Express yourself instantly with MSN Messenger! <a href='http://clk.atdmt.com/AVE/go/onm00200471ave/direct/01/' target='_new'>MSN Messenger</a></body>
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