[gmx-users] fraction of native contacts calculation

[Erik Marklund]

31 okt 2012 kl. 13.43 skrev Justin Lemkul:

> 
> 
> 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.
> 

If one could get the -sel option of g_hbond to work again then you would get such information with -contact.

Erik


> -Justin
> 
> -- 
> ========================================
> 
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
> 
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-----------------------------------------------
Erik Marklund, PhD
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,    75124 Uppsala, Sweden
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