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 <[email protected]> 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 > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to [email protected]. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected].
