Hi,
Does the first entry in the output file under NSTEP 1 reflect the energy
of the system before or after one step of minimization?
I.e., if one runs sander with maxcyc = 0 or = 1 does one obtain the
energy of the initial structure or the energy of the structure after one
step of minimization?
(It seems to me that the first entry in the output file should be called
NSTEP 0 instead of NSTEP 1 but I am writing to check.)
Sincerely,
S. J. Rahi
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Received on Sun Aug 27 2006 - 06:07:08 PDT
