[gmx-users] Heat capacity for infinite systems

Chris O'Brien obrien at CLEMSON.EDU
Thu Aug 26 00:02:13 CEST 2004

Dear gmx-users,

I am simulating a system of 32 infinite (pbc=full) crystalline polymer 
chains, and I am wondering what basis g_energy uses for its calculation of 
the heat capacity.  I obtain a value of 12.5 J/mol/K, and I would like to 
compare it to a literature value with units of J/kg/K but I am not sure how 
to make the conversion.  What role (if any) does the option -nmol play in 
the calculation of Cv?

Also, what does the (factor = xxxxx) indicate after the value of the heat 

Thank you,

Chris O'Brien

Department of Chemical Engineering
Clemson University
Clemson, SC  29634-0909

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