[gmx-users] Criteria used to get DIHEDRAL DISTRIBUTION at discrete points

Justin Lemkul jalemkul at vt.edu
Wed Apr 11 16:20:35 CEST 2018

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

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340 West Campus Dr.
Blacksburg, VA 24061

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


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