On Sun, Nov 01, 2020, Debarati DasGupta wrote:
>I am *not* understanding why is that when I used the TI masks and setting
>up icfe=1 with softcore potentials the NMR restraint energies all were
>zero in all steps of my minimization.
>Any suggestions as to how to troubleshoot this.
Did you try with TI but without softcore? Again, you just need to do a
single step to see what is happening. Are you constraints between
soft-core and non-soft-core atoms? Have you run the cpu version of
pmemd, rather than GPU. Have you re-ordered the restraints in the
DISANG file to see if what is printed depends on that. etc, etc.
I think you are experienced enough by now to do a lot of debugging on
your own. Remember that the goal is to find the minimal difference
between a run that seems to be doing what you want, and one that does
not.
....dac
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Received on Mon Nov 02 2020 - 04:30:02 PST
