[gmx-users] Calculation of Cv

[David van der Spoel]

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
>> Health Sciences Facility II, Room 629
>> University of Maryland, Baltimore
>> 20 Penn St.
>> Baltimore, MD 21201
>>
>> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
>> http://mackerell.umaryland.edu/~jalemkul
>>
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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.
spoel at xray.bmc.uu.se    http://folding.bmc.uu.se