[gmx-users] Heat Capacity

Justin Lemkul 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


More information about the gromacs.org_gmx-users mailing list