[AMBER] When I use fitted parameters as initial parameters in paramfit, I am getting different results?

From: Erdem Yeler <erdemyeler.gmail.com>
Date: Fri, 6 Mar 2020 15:11:20 +0300

Hello amberers,
Let's say I am optimizing X dihedral by using paramfit. After running
paramfit I obtained fitted.frcmod. And fit_output_energy.out file shows
 that: molecular mechanic energies obtained by using "fitted.frcmod" file
are, very close to quantum mechanic calculations. No problem so far,
everything happened as we expected.
But, when I use fitted.frcmod file as initial parameters and running
paramfit with these parameters (quantum_A.dat, prmtop and mdcrd files exc..
are the same, only inital frcmod file was changed), this time
fit(2)_output_energy.out file says that : my "initial parameters" are very
far away from quantum mechanic calculations (even if I referenced "relative
energies" (relative energy on the chart = energy-minimum energy, so there
is no need to be use Ka)). But how can this happen? Paramfit found some
parameters and it says these parameters are good but when I re-use them as
initial, this time how can exactly the same parameters could be "bad
parameters" as initial? I am really confused. Am I doing something wrong?
or this result is normal? (I tested many many times).
Thank you so much...
AMBER mailing list
Received on Fri Mar 06 2020 - 04:30:02 PST
Custom Search