Dear Gmx Users,
Did anyone use TPI method for the calculation of chemical potential? The
tpi.xvg files consists of:
@ s0 legend "-kT log(<Ve\S-\xb\f{}U\N>/<V>)"
@ s1 legend "f. -kT log<e\S-\xb\f{}U\N>"
@ s2 legend "f. <e\S-\xb\f{}U\N>"
@ s3 legend "f. V"
@ s4 legend "f. <Ue\S-\xb\f{}U\N>"
@ s5 legend "f. <U\sVdW System\Ne\S-\xb\f{}U\N>"
@ s6 legend "f. <U\sdisp c\Ne\S-\xb\f{}U\N>"
@ s7 legend "f. <U\sCoul System\Ne\S-\xb\f{}U\N>"
@ s8 legend "f. <U\sCoul recip\Ne\S-\xb\f{}U\N>"
@ xaxis label "Time (ps)"
@ yaxis label "(kJ mol\S-1\N) / (nm\S3\N)"
Can anyone explain me these legends? I just want obtain a value of the
excess chemical potential according to the equation:
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?
Thank you,
Steven
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