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).
prod.in reads:
&cntrl
imin=0, irest=1, ntx=5,
nstlim=333334, dt=0.0015,
cut=10, ntb=2, ntp=1, taup=2.0,
ntc=2, ntf=2,
ntpr=1000, ntwx=1000,
ntt=3, gamma_ln=2.0,
temp0=300.0,
/
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?
Thanks
francesco pietra
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Received on Sun Jun 01 2008 - 06:07:20 PDT
