Dear Jiri Sponer and all Amber users,
In the previous reply, Jiri Sponer said, "...Constraining the geometries
close to exp (or explicit solvent MD) should work".
So, After doing an explicit solvent MD(real experimental situation),if I
take the simulated structure as the standard one and calculate single point
anergy and properties with a high level dft-disp method, will it be
reasonably accurate? Please give your view.
Regards,
jit mukherjee
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Received on Tue Jul 17 2012 - 22:00:02 PDT
