[gmx-users] Molar heat capacity calculations

Sushant Sharma frenbox.ss at gmail.com
Wed May 23 13:27:20 CEST 2018

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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