[gmx-users] Specific Heat from gmx dos

Chapman, Christopher W. chapmancw at ornl.gov
Tue Nov 29 15:44:37 CET 2016

Hello all,

I'm trying to calculate the specific heat of my system (specifically, c_p) using gmx dos, and I was curious about how exactly gmx dos calculates c_p. I can't seem to find any documentation anywhere about what formulas are used; all I can ascertain from the gmx dos source code is that it involves integrating the diffusion and solid components of the density of states (each multiplied by some weighting factor). Any help would be greatly appreciated.



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