[gmx-users] results of tpi
gmx3 at hotmail.com
Mon Aug 24 15:59:06 CEST 2009
Did you try to load the file into xmgrace?
That will give you more readable output.
I don't know what you mean with Psi.
s2 is <exp(-beta*U)>, where U is the interaction energy between the inserted
molecule and the system. V is the volume of that frame.
The entry s4 gives the average potential energy: <U exp(-beta*U)>.
The entries s5 and higher give energy components: <Ucomponent exp(-beta*U)>.
> From: Rolf.Isele at rwth-aachen.de
> To: gmx-users at gromacs.org
> Date: Mon, 24 Aug 2009 15:35:46 +0200
> Subject: [gmx-users] results of tpi
> Hi everybody,
> 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.
> Hear is the head of the xvg files and next to it my interpretation of its meaning
> @ s0 legend "-kT log(<Ve\S-\8b\4U\N>/<V>)" = the total average of -kT*ln(<V*exp(-beta*Psi)>/<V>)
> /@ s1 legend "f. -kT log<e\S-\8b\4U\N>" = -kT*ln(<exp(-beta*Psi)>) of one frame
> @ s2 legend "f. <e\S-\8b\4U\N>" = <exp(-beta*Psi)> of one frame ***
> @ s3 legend "f. V" = V of one frame ***
> @ s4 legend "f. <Ue\S-\8b\4U\N>" = no idea
> @ s5 legend "f. <U\sVdW rest\Ne\S-\8b\4U\N>" = no idea
> The values that I need are these branded with "***". Were my suggesstions right?
> Regards, Rolf
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