I want to calculate number of water molecule around a disscharide(25
disscharide).
to caculate no of water molecule around O2
my ptraj in file is..
trajin NVT-md-0u20.mdcrd
center :1-1450 origin mass
image origin center familiar
donor mask :1-50.O2
acceptor WAT O H1
acceptor WAT O H2
hbond distance 3.5 angle 120.0 nosort series time out hb.dat
Is this in put file is ok or I have to edit?
from the result how we will count the number of molecule??
thanking you
subrata
IIT guwahati
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Received on Thu Jul 28 2011 - 03:00:05 PDT
