Dear amber users,
I am working with MD simulation of protein-ligand system. From literature,
I came to know that a residues, say ASP120, in the binding site shift about
5 angstroms during ligand binding. I would like to capture this shift from
my simulation. Is there a quantitative analysis tool in PTRAJ/CPPTRAJ,
which can explain the shift in angstroms itself?. I can try with evolution
of dihedral angle about CA-CB plane, but it wont help me to see the extend
of shift?. Waiting for your valuable reply
Thanks in advance
Sincerely
Anu
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Received on Wed Jul 16 2014 - 05:30:02 PDT
