[gmx-users] Calculation of Cv

[Marcelo Depólo]

2015-08-31 12:43 GMT-03:00 Sunil Ghimire <ghimiresunil48 at 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" <spoel at 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" <jalemkul at 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
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> >>> University of Maryland, Baltimore
> >>> 20 Penn St.
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> >>>
> >>> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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> >
> > --
> > David van der Spoel, Ph.D., Professor of Biology
> > Dept. of Cell & Molec. Biol., Uppsala University.
> > Box 596, 75124 Uppsala, Sweden. Phone:  +46184714205.
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-- 
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)