2015-08-31 12:43 GMT-03:00 Sunil Ghimire <ghimiresuni...@gmail.com>: > No sir.i want to know whether it is possible to obtain from energies and > enthalpy obtained from g_energy? >
The answer was just one google away: http://manual.gromacs.org/programs/gmx-energy.html Still, read about Heat Capacities calculations using g_energy and DoS simulations. On 31 Aug 2015 19:57, "David van der Spoel" <sp...@xray.bmc.uu.se> wrote: > > > On 31/08/15 14:15, Sunil Ghimire wrote: > > > >> Dear sir, > >> Thanks for suggestion.This is the theoritical approach.I want to > >> known > >> how can we obtain Cv from the production run done with NVT ensemble? Is > it > >> possible to obtain from g_energy ? > >> > > Have you tried? > > > > On 31 Aug 2015 17:18, "Justin Lemkul" <jalem...@vt.edu> wrote: > >> > >> > >>> > >>> On 8/30/15 10:41 PM, Sunil Ghimire wrote: > >>> > >>> Dear sir, > >>>> How can we calculate the value of Cv for noble gases? > >>>> > >>>> > >>>> http://hyperphysics.phy-astr.gsu.edu/hbase/kinetic/shegas.html > >>> > >>> -Justin > >>> > >>> -- > >>> ================================================== > >>> > >>> Justin A. Lemkul, Ph.D. > >>> Ruth L. Kirschstein NRSA Postdoctoral Fellow > >>> > >>> Department of Pharmaceutical Sciences > >>> School of Pharmacy > >>> Health Sciences Facility II, Room 629 > >>> University of Maryland, Baltimore > >>> 20 Penn St. > >>> Baltimore, MD 21201 > >>> > >>> jalem...@outerbanks.umaryland.edu | (410) 706-7441 > >>> http://mackerell.umaryland.edu/~jalemkul > >>> > >>> ================================================== > >>> -- > >>> 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 gmx-users-requ...@gromacs.org. > >>> > >>> > > > > -- > > David van der Spoel, Ph.D., Professor of Biology > > Dept. of Cell & Molec. Biol., Uppsala University. > > Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. > > sp...@xray.bmc.uu.se http://folding.bmc.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 gmx-users-requ...@gromacs.org. > > > -- > 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 gmx-users-requ...@gromacs.org. > -- Marcelo Depólo Polêto Group of Structural Bioinformatics - Center of Biotechnology Student of MSc Cell and Molecular Biology - UFRGS (Brazil) B.Sc. Biochemistry - University of Viçosa (Brazil) -- 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 gmx-users-requ...@gromacs.org.