[gmx-users] Scientific notation in .itp files

[Bogdan Costescu]

Hi Andrew!

In addition to Justin's reply, I would like to point out that this is
something you can easily answer yourself by building a few atoms
system using your .itp file and running gmxdump to look at the actual
values stored in the .tpr.

Cheers,
Bogdan

On Sat, Dec 8, 2012 at 6:53 PM, Andrew DeYoung <adeyoung at andrew.cmu.edu> 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"?
>
> Thanks for your time!
>
> Andrew DeYoung
> Carnegie Mellon University