[gmx-users] Scientific notation in .itp files

[Justin Lemkul]

On 12/8/12 12:53 PM, Andrew DeYoung wrote:
> Hi,
>
> I have been trying to rigorously check my .itp (topology) files for errors.
> Is it true that .itp files allow scientific notation?
>
> For example, suppose that I want to specify sigma = 0.35 nm in
> ffnonbonded.itp.  If I enter either
>
> 3.50000e-1
>
> or
>
> 3.50000E-1
>
> will these entries indeed specify the value 0.35?  That is, is it true that
> one can use "e" or "E" to specify "times 10 raised to the power"?
>

Yes.  All standard ffnonbonded.itp files use scientific notation.

-Justin

-- 
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Justin A. Lemkul, Ph.D.
Research Scientist
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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