[gmx-users] Determination of heat capacity of water at constant pressure

[David van der Spoel]

Justin A. Lemkul wrote:
>
>
> Lum Nforbi wrote:
>> Dear All,
>>
>>     Can someone give me an  explanation of how to calculate the heat 
>> capacity of water at constant pressure after completion of the mdrun?
>
> Use g_energy; heat capacity is printed when Temperature is analyzed.
>
Does not mean it is correct... Please check the equations. It also 
depends on which T/P coupling you used. With Berendsen you will not 
obtain the correct answer.
> -Justin
>
>>
>> Thank you,
>> Lum
>>
>>
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Professor of Biology
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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