[gmx-users] Fwd: Molar heat capacity calculations

Sushant Sharma frenbox.ss at gmail.com
Thu May 24 03:26:03 CEST 2018

---------- Forwarded message ----------
From: Sushant Sharma <frenbox.ss at gmail.com>
Date: 23 May 2018 at 11:27
Subject: Molar heat capacity calculations
To: "gmx-users at gromacs.org" <gmx-users at gromacs.org>

I am currently calculating the molar heat capacity of neon. First, I
minimized the system. Then i performed NVT followed by NPT equlibrations.
Then i perdormed a production run.

I performed MSD calculations of the results and calculated Diffusion
coefficent whic was within 1% error.

However when i calculated its Cv using fluct_props it came around 12.91
J/molK  whereas the standard value is 20.79 J/molK

I used the same output files as i used for calculating MSD.

Please help me regarding this issue.

Thank you

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