[gmx-users] Scientific notation in .itp files

Andrew DeYoung adeyoung at andrew.cmu.edu
Sat Dec 8 18:53:16 CET 2012


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 




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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