Dear Gmx Users,<br><br>Did anyone use TPI method for the calculation of chemical potential? The tpi.xvg files consists of:<br><br>@ s0 legend "-kT log(<Ve\S-\xb\f{}U\N>/<V>)"<br>@ s1 legend "f. -kT log<e\S-\xb\f{}U\N>"<br>
@ s2 legend "f. <e\S-\xb\f{}U\N>"<br>@ s3 legend "f. V"<br>@ s4 legend "f. <Ue\S-\xb\f{}U\N>"<br>@ s5 legend "f. <U\sVdW System\Ne\S-\xb\f{}U\N>"<br>@ s6 legend "f. <U\sdisp c\Ne\S-\xb\f{}U\N>"<br>
@ s7 legend "f. <U\sCoul System\Ne\S-\xb\f{}U\N>"<br>@ s8 legend "f. <U\sCoul recip\Ne\S-\xb\f{}U\N>"<br><br>@ xaxis label "Time (ps)"<br>@ yaxis label "(kJ mol\S-1\N) / (nm\S3\N)"<br>
<br>Can anyone explain me these legends? I just want obtain a value of the excess chemical potential according to the equation:<br>u=-kT log (-deltaV/kT), Which legend is responsible for this and what are the units? kJ/mol? Please, explain as the above letters does not mean to me anything?<br>
<br>Thank you,<br><br>Steven<br>