[gmx-users] fraction of native contacts calculation

Justin Lemkul jalemkul at vt.edu
Wed Oct 31 13:43:58 CET 2012

On 10/31/12 6:02 AM, bipin singh wrote:
> Hello all,
> Is there any way to calculate fraction of native contacts during the
> simulation in gromacs. I searched the archives but didn't found any
> significant clue.

At present, there is no way to do this.  Likely one could modify the g_mindist 
code to do this - it would be a very nice feature.



Justin A. Lemkul, Ph.D.
Research Scientist
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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