[gmx-users] Calculation of Cv

[Sunil Ghimire]

No sir.i want to know whether it is possible to obtain from energies and
enthalpy obtained from g_energy?
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
>>>
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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.
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