[gmx-users] Free energy calculation of Histone

[Mark Abraham]

Hi,

That's the wrong way around. :-) One doesn't do a lab experiment first and
then decide what you wanted to observe from it, to either :-). There are
tutorials for computing free energy of solvation, which I suggest you
follow, and I suspect your fully solvated simulation won't be useful for
that.

Mark

On Thu., 10 Jan. 2019, 02:45 Ayesha Kanwal, <ayesha_comsian at hotmail.com>
wrote:

> Dear all users,
> I am new for using GROMACS. and also read the tutorial of Methane and
> water. I have already simulated data of 100 ns for four histones. I want to
> know how to calculate free energy solvation from this data. which topology
> file and coordinate files I will use?
> I will appreciate your good suggestions.
>
> Regards
> Ayesha
>
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