[gmx-users] writing the means of every 100 potential energies into an output file

[Justin A. Lemkul]

mustafa bilsel wrote:
> Hi,
> I want to write the means of every 100 potential energies into an output 
> file.
> Is there an option in Gromacs to do this?
> 

No, but it should be a trivial exercise to take a data file (i.e., .xvg) that 
contains this information and post-process it with the programming language of 
your choice.

-Justin

> Best wishes
> 

-- 
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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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