AMBER Archive (2008)
Subject: AMBER: rmsd vs frame
From: Francesco Pietra (chiendarret_at_yahoo.com)
In order to plot rmsd vs frame with reference to the lowest_potential_energy frame, I know the latter from ptraj as NSTEP = 195000 of prod5.out, which is the last production run out of five runs).
Is that correct 333334 x 4 = 1333336 + 195000 = 1528336 as the corresponding frame ?
Having the lowest energy in the last production run, I assume to be at a preliminary stage of the production. Correct?