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.
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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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