Bob, Berk is right. Essentially, it would be easy if we could accurately compute, say, the total enthalpy of our two systems and simply subtract. Unfortunately it's very hard to converge this quantity (basically, subtracting two very large numbers where the error bars are bigger than the difference you're interested in). This means that one is reduced to one of the approaches Berk mentions, except for small systems where it's possible to directly determine the enthalpy.
David On Thu, Jun 5, 2008 at 8:51 AM, Robert Johnson <[EMAIL PROTECTED]> wrote: > Hello everyone, > I'm calculating the relative free energy of binding of DNA bases on a > carbon nanotube via thermodynamic integration. Because I'm interested > in the relative binding free energies, I'm morphing G into A followed > by A into C and so on. > > My question is, is there a way to extract the relative enthalpy and > entropy of binding from the calculated free energy? > > Thanks, > Bob > _______________________________________________ > gmx-users mailing list [email protected] > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
