[gmx-users] Heat Capacity

[Justin Lemkul]

On 10/31/15 3:09 PM, thomas knitter wrote:
> How can I find the heat capacity manually. I would like to plot the
> enthalpy as a function of temperature and find the slope of it. Which
> output files do I need to use.
>
> I also would like to learn the exact command to calculate heat capacity
>
> gmxx grompp -fluct_props???
>

If you try that you'll see it's an invalid command.  The gmx energy help 
information refers to -fluct_props and describes the exact situation you want, 
so I suggest you try gmx energy -fluct_props

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Ruth L. Kirschstein NRSA Postdoctoral Fellow

Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 629
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201

jalemkul at outerbanks.umaryland.edu | (410) 706-7441
http://mackerell.umaryland.edu/~jalemkul

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