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.
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