AMBER Archive (2006)

Subject: AMBER: 0 steps the same as 1 step?

From: S. Jamal Rahi (sjrahi_at_mit.edu)
Date: Wed Aug 23 2006 - 16:25:44 CDT


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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