[gmx-users] heat capacity collection

[Amin Rouy]

Thank you David, but I just had an issue with output file. I wanted to have
heat-capacities as a data file, which I guess gromacs does not provide a
separate output file for that. So I could mange to do that with my own
script (calculating heat capacity from energy and temperature outpute
data).


On Tue, Jul 16, 2019 at 9:32 PM David van der Spoel <spoel at xray.bmc.uu.se>
wrote:

> Den 2019-07-16 kl. 13:30, skrev Amin Rouy:
> > Hi everyone,
> >
> > I try to collect the heat capacities from my set of simulations. I see
> that
> > the heat capacity through gmx energy -fluct_props does not provide an
> > output file with the heat capacities.
> > Any suggestion how can I collect them (or how to do with an script)?
> >
> > thanks
> >
> What kind of systems are these?
> I have quite a few reference data for liquids on
> http://virtualchemistry.org
> These were done using the gmx dos program that computes quantum
> corrections but this is not entirely trivial.
>
> --
> David van der Spoel, Ph.D., Professor of Biology
> Head of Department, Cell & Molecular Biology, Uppsala University.
> Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
> http://www.icm.uu.se
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