[gmx-users] Heat Capacity
jalemkul at vt.edu
Sat Oct 31 21:52:01 CET 2015
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 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
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