[gmx-users] Computing the heat capacity of protein

[David van der Spoel]

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 
http://dx.doi.org/10.1039/b716554d

-- 
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.
http://www.icm.uu.se