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Hi,<br><br>Did you try to load the file into xmgrace?<br>That will give you more readable output.<br><br>I don't know what you mean with Psi.<br>s2 is <exp(-beta*U)>, where U is the interaction energy between the inserted<br>molecule and the system. V is the volume of that frame.<br>The entry s4 gives the average potential energy: <U exp(-beta*U)>.<br>The entries s5 and higher give energy components: <Ucomponent exp(-beta*U)>.<br><br>Berk<br><br>> From: Rolf.Isele@rwth-aachen.de<br>> To: gmx-users@gromacs.org<br>> Date: Mon, 24 Aug 2009 15:35:46 +0200<br>> Subject: [gmx-users] results of tpi<br>> <br>> Hi everybody,<br>> <br>> I'm doing calculations with results, that I receive from tpi insertions. As I don't get the results I am heading for, I starded to wonder weather I interpretate the values in the columns of the xvg file correct.<br>> <br>> Hear is the head of the xvg files and next to it my interpretation of its meaning<br>> <br>> @ s0 legend "-kT log(<Ve\S-\8b\4U\N>/<V>)" = the total average of -kT*ln(<V*exp(-beta*Psi)>/<V>)<br>> /@ s1 legend "f. -kT log<e\S-\8b\4U\N>" = -kT*ln(<exp(-beta*Psi)>) of one frame<br>> @ s2 legend "f. <e\S-\8b\4U\N>" = <exp(-beta*Psi)> of one frame ***<br>> @ s3 legend "f. V" = V of one frame ***<br>> @ s4 legend "f. <Ue\S-\8b\4U\N>" = no idea<br>> @ s5 legend "f. <U\sVdW rest\Ne\S-\8b\4U\N>" = no idea<br>> <br>> The values that I need are these branded with "***". Were my suggesstions right?<br>> <br>> Regards, Rolf<br>> <br>> <br>> _______________________________________________<br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://lists.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 />What can you do with the new Windows Live? <a href='http://www.microsoft.com/windows/windowslive/default.aspx' target='_new'>Find out</a></body>
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