[gmx-users] Scientific notation in .itp files

Bogdan Costescu bcostescu at gmail.com
Mon Dec 10 12:35:57 CET 2012

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.


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

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