[gmx-users] Heat capacity of the system
malvikak91 at gmail.com
Wed Jan 31 07:20:24 CET 2018
Thank-you for the information.
On Mon, Jan 29, 2018 at 7:29 PM, Mark Abraham <mark.j.abraham at gmail.com>
> Rerun should not be doing anything with the velocities, because a
> trajectory file does not have all the necessary state to reproduce what the
> original mdrun did. (I forget whether we've actually stopped mdrun -rerun
> from pretending to, but that's at least the plan.) Calculate your heat
> capacities from the data in the original .edr files.
> On Mon, Jan 29, 2018 at 6:13 AM Malvika K <malvikak91 at gmail.com> wrote:
> > Dear Gromacs Users,
> > I used mdrun -rerun to recalculate energies of the system (protein in
> > water). However, I notice that the temperature in these regenerated .edr
> > files is not the same as the the simulation temperature. So if I were to
> > calculate the heat capacity (Cp) of the system using this edr file,
> > wouldn't it be incorrect since the temperature used is not at which the
> > simulation was performed?
> > Any help would be appreciated. Thank-you!
> > Best,
> > Malvika
> > --
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