[gmx-users] tilt angle for POPC

Justin Lemkul jalemkul at vt.edu
Fri Jan 19 13:56:16 CET 2018

On 1/18/18 2:44 PM, Mohsen Ramezanpour wrote:
> I did more tests and here are the conclusions for the pick mentioned
> earlier.
> The pick appears when the -binw gets smaller and smaller.
> For the default value of gangle (which is 1), one cannot detect such a pick
> and you will get a normal distribution.
> Even for a -binw of 0.1 everything looks fine.
> However, for -binw of lower than 0.1, e.g. 0.5 or so, the picks appear.
> Well, is this a problem with POPC simulation, POPC topology, POPC
> parameters, the algorithm behind gangle, or it is what is really happening
> and we do not detect it due to the NOT enough Small value of -binw in the
> histogram?

It's up to the user to determine what a suitable bin width is for the 
data being collected. The default option is a fairly fine binning so 
having to go much smaller likely reflects the fact that your particular 
data are very narrowly distributed.



Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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