[gmx-users] heat capacity collection

[David van der Spoel]

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