On 5/14/12 11:53 AM, Steven Neumann wrote:
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?
These strings are formatted for XmGrace. Have you tried plotting the file to
see what it contains? The legends will be far more obvious if you do.
-Justin
--
========================================
Justin A. Lemkul, Ph.D.
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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