[gmx-users] Heat capacity of the system

Malvika K malvikak91 at gmail.com
Mon Jan 29 06:12:42 CET 2018

Dear Gromacs Users,

I used mdrun -rerun to recalculate energies of the system (protein in
water). However, I notice that the temperature in these regenerated .edr
files is not the same as the the simulation temperature. So if I were to
calculate the heat capacity (Cp) of the system using this edr file,
wouldn't it be incorrect since the temperature used is not at which the
simulation was performed?

Any help would be appreciated. Thank-you!


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