[gmx-users] tilt angle for POPC
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
> 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
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.
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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