[gmx-users] Computing the heat capacity of protein

David van der Spoel spoel at xray.bmc.uu.se
Wed Apr 12 10:58:27 CEST 2017

On 12/04/17 07:40, Malvika K wrote:
> Dear Gromacs Users,
> I have a system of a protein simulated in pure water environment. I want to
> calculate the heat capacity of the protein. Using g_energy will give me the
> heat capacity of the system. How do I obtain the heat capacity of the
> protein alone?
> I would appreciate if anybody can help.
> Thanks,
> Malvika
You need to simulate at multiple temperatures. We did that here 

David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.

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