[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 



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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