Hi,
What version of cpptraj are you using?
-Dan
On Mon, Mar 21, 2016 at 6:22 PM, Krantzman, Kristin D
<KrantzmanK.cofc.edu> wrote:
> Greetings,
> I am using the nativecontacts command to determine the number of contacts between a protein and a surface:
> nativecontacts :1-22 :23-1030 distance 3.0 out contacts.dat
> Residues 1-22 have a total of 202 atoms and the initial number of native contacts is 21.
> The number of nonnative contacts spikes to numbers as large as 1075 in certain frames. Is this a bug? I am wondering why the number of contacts becomes so large. This is physically unrealistic
> Thank you in advance.
> Best, Kristin Krantzman
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--
-------------------------
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
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Received on Mon Mar 21 2016 - 18:00:05 PDT
