Hello AMBER users!
I am studying non-covalent interactions between ligand/DNA and I've
read that vdW values are the best to measure and evaluate these
interactions. Where can I get more information of how the vdW values
are calculated in AMBER? I've tried Amber10 and AmberTools manuals but
little or no info is available there.
Also, what are the units of the
VDWAALS
values in an MD Amber output?
For a good evaluation of vdW energy, do I have to make an average of
all the vdwaals values of all the outputs in a production MD run, or
just the last value of the last step? What do you recommend?
Thank you for your help!
Have a great day.
Rodrigo
------------------------
Ph. D. student
Instituto de Quimica
UNAM - México
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Apr 21 2010 - 19:00:03 PDT
