# [gmx-users] reduced units

Justin Lemkul jalemkul at vt.edu
Mon Feb 11 23:40:40 CET 2013


On 2/11/13 5:26 PM, Pengzhi Zhang wrote:
> Justin, I'm a little confused again. Let me put it in a more general way. If
> I used everything in .pdb and .trr files in reduced units {\sigma}, then
> gromacs will assume them are in Angstroms, and output in nms (by dividing
> the input values by 10). That means, the real unit for the output is
> {\sigma}*10. Is it correct?
>

If your input is in reduced units, then so too is the output, per manual section
2.3.  Perhaps you can provide an actual example of whatever is causing your
confusion.

-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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