[gmx-users] clarification regarding contact map - g_mdmat
Kavyashree M
hmkvsri at gmail.com
Fri Feb 1 08:58:13 CET 2013
Dear users,
I used g_mdmap to calculate the C-alpha contact map of
the trajectory. the distance cut off of 8.0 Ang was selected
The protein is a dimer of 237 residues. The output of -no was
like this -
#res ratio tot mean natm mean/atm
1 1.000 473 473.000 1 473.000
2 1.000 473 473.000 1 473.000
3 1.000 473 473.000 1 473.000
4 1.000 473 473.000 1 473.000
5 1.000 473 473.000 1 473.000
6 1.000 473 473.000 1 473.000
7 1.000 473 473.000 1 473.000
....
So it mean that on an average each calpha atom contacts all
other C-alpha atom in the whole trajectory at some point of time.
In order to cross check it I collected data only for one time frame.
This was also very similar results. all the residues have a minimum
of atleast 471 contacts.
Some one kindly clarify where I am going wrong.? the command
I used was -
g_mdmat -f .*.xtc -s *.tpr -no *.xvg -mean *.xpm -b 4000 -e 4000 -t 8.0
Is this trucating distance in Angstroms or nanometer?
Thank you
Kavya
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