On 4/11/18 10:17 AM, sanjeet kumar singh ch16d012 wrote:
Hello List,
         I wanted to know that when we calculate dihedral distribution
in GROMACS using gmx angle, it gives us values at discrete points like
-180,-179 etc
then what happens to the angles that falls in between -180 and -179?
And what criteria is used to decide that a value lying in between -180
and -179 will be counted as either -180 or -179?

Values are binned into specified intervals in histogram construction, they are not counted as exactly -180 or -179, but values falling within these two will be assigned to the given bin. The default bin width in gmx angle is 1 degree, but you can change this with the -binwidth option.



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

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

jalem...@vt.edu | (540) 231-3129


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