Hi,
On Wed, Feb 18, 2015 at 2:51 AM, James Starlight <jmsstarlight.gmail.com>
wrote:
>
> I'd like to calculate distribution of some value along the trajectory to
> obtain its statistical distribution during the simulation. In my case the
> calculated values are 1) distance between 2 atoms and 2) dihedral angle
> which characterize rotation of some side-chain.
Three commands should be useful for this:
1) 'distance' action will let you calculate a distance.
2) 'dihedral' action will let you calculate a torsion.
3) 'hist' analysis will let you create a 1D histogram of each (or a 2D
histogram from both).
Hope this helps,
-Dan
--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Wed Feb 18 2015 - 06:00:03 PST
