On 1/28/13 10:02 AM, shahid nayeem wrote:
Dear Users
I am interested in knowing only the water molecules which remains
bounded to the protein during MD. Using g_select I can make a
boundwater.ndx file which gives water molecules within a specified
distance from the protein but it gives different water molecule from
each snapshot. Now I want onle those water which is common in all
frames. How to proceed from here and is there any other way to do
this. Please help.
You should be able to write a simple script that runs through each group, stores
the atom numbers, and then checks which ones are common to all frames.
-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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