[gmx-users] results of tpi

Rolf Erwin Isele-Holder Rolf.Isele at rwth-aachen.de
Mon Aug 24 15:35:46 CEST 2009

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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