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Re: [lammps-users] lj to real unit conversion of distance !
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Re: [lammps-users] lj to real unit conversion of distance !


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Fri, 25 Aug 2017 17:25:56 -0400



On Fri, Aug 25, 2017 at 4:52 PM, Mohammad Tuhin <motuhin@...2176......> wrote:
Hi,
I am using DPD simulation with lj style, and has a box size defined as following-

-23.2079441681 23.2079441681 xlo xhi
-23.2079441681 23.2079441681 ylo yhi
-23.2079441681 23.2079441681 zlo zhi

Now, if convert a side of this box (e.g. 46) in real units, it should be, distance = 46* sigma = 46 Angstrom, according to the conversion factors mentioned in the section of 'LAMMPS units'. However, the obtained length scale in real unit does not seem to be sensible for the polymeric system that I am coarse-graining. Hence, it will be much appreciated if someone can, please, shed some light on whether I am missing any dot here.

​the conversion factor is indeed your reference sigma, but you have to multiple with that sigma provided _in real units_.
it will probably be easier to understand, if you consider how you get from real units to reduced units.

axel.


Sincerely,
Tuhin

~~~
Mohammad Tuhin (Tuhin)
Graduate Student,
Dept. of CBE,
NC State University.


“Don't believe what your eyes are telling you. All they show is limitation. Look with your understanding, find out what you already know, and you'll see the way to fly”- Richard Bach


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--
Dr. Axel Kohlmeyer  akohlmey@...12...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.