[gmx-users] Pull code vs. manual pull for umbrella sampling
jalemkul at vt.edu
Mon Jan 27 22:00:19 CET 2014
On 1/27/14, 3:49 PM, shivangi nangia wrote:
> As I had explained earlier, I have done MD at varied protein bi-layer distances.
> I now want to create a probability distribution histogram along the reaction
> coordinate I generated by varying the distances.
> I know I can concatenate various .trr files I have from various MD runs with
> different initial starting configurations.
There is no need to concatenate trajectories. In fact, that will probably make
your life harder having one massive trajectory. I suspect you'll want the
distributions from each individual trajectory, anyway.
> Is there a way to obtain the probability distribution histogram.
That's what g_analyze -distr does. Feed it the output of g_dist.
Justin A. Lemkul, Ph.D.
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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