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David wrote:<br>
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cite="mid1052260798.1786.7.camel@h140n2fls34o1123.telia.com">
<pre wrap="">On Tue, 2003-05-06 at 21:14, Alexandre Suman de Araujo wrote:
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<pre wrap="">Hi GMXERS!!!!
A newbie question that is making me crazy:
How to calculate the Heat of Vaporization with GROMACS analisis tools????
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<pre wrap=""><!---->
DHvap = (Eintra(g) + kT) - (Eintra(l) + Einter(l))
If we assume that Eintra(g) = Eintra(l) we get
DHvap = kT - Einter(l)
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<pre wrap="">I can't find anything about this in manual...
Thank's!!!!
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Hi David<br>
<br>
I know this formulation, but I don know how to calculate the Einter(l)
in GROMACS... it would be the potential energy??? <br>
<br>
Thank you very much for your answer.<br>
<br>
<pre class="moz-signature" cols="72">--
Alexandre Suman de Araujo
<a class="moz-txt-link-abbreviated" href="mailto:asaraujo@if.sc.usp.br">asaraujo@if.sc.usp.br</a>
UIN: 6194055
IFSC - USP - São Carlos - Brasil</pre>
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