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
--
========================================
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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