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<DIV><SPAN class=514142803-17032004><FONT face=Arial color=#0000ff size=2>The
heat capacity is proportional to the second moment (variance) of the
energy.</FONT></SPAN></DIV>
<DIV><SPAN class=514142803-17032004><FONT face=Arial color=#0000ff
size=2><sigma(E)^2> = k*T^2*Cv </FONT></SPAN></DIV>
<DIV><SPAN class=514142803-17032004><FONT face=Arial color=#0000ff
size=2></FONT></SPAN> </DIV>
<DIV><SPAN class=514142803-17032004><FONT face=Arial color=#0000ff
size=2>Ilya</FONT></SPAN></DIV>
<DIV><SPAN class=514142803-17032004><FONT face=Arial color=#0000ff
size=2></FONT></SPAN> </DIV>
<BLOCKQUOTE dir=ltr style="MARGIN-RIGHT: 0px">
<DIV class=OutlookMessageHeader dir=ltr align=left><FONT face=Tahoma
size=2>-----Original Message-----<BR><B>From:</B> gmx-users-admin@gromacs.org
[mailto:gmx-users-admin@gromacs.org]<B>On Behalf Of </B>Jia-Lin
Lo<BR><B>Sent:</B> Tuesday, March 16, 2004 6:59 PM<BR><B>To:</B>
gmx-users@gromacs.org<BR><B>Subject:</B> [gmx-users] Calculate heat
capacity<BR><BR></FONT></DIV>
<DIV><FONT size=2>Hi, </FONT></DIV>
<DIV><FONT size=2> I am doing a simple simulation (
protein in water). When I use </FONT></DIV>
<DIV><FONT size=2>g_energy to monitor the energy change, there are
several statistical values</FONT></DIV>
<DIV><FONT size=2>printed on screen. I notice the last line is the heat
capacity value. I would</FONT></DIV>
<DIV><FONT size=2>like to know how does it to be calculated? Is there
any formula for it ?</FONT></DIV>
<DIV><FONT size=2>I want to write a program to calculate it by myself.
</FONT></DIV>
<DIV><FONT size=2>Thanks for your help in advance.</FONT></DIV>
<DIV><FONT size=2></FONT> </DIV>
<DIV><FONT size=2>Jialin LO</FONT></DIV></BLOCKQUOTE></BODY></HTML>