On Wed, Nov 11, 2020, MYRIAN TORRES RICO wrote:
>
>I have a problem with my input in the pcte step. There is a problem
>with the initial parameters that do not allow me to converge because
>when I launch the script, this error appears:
>
>
>vlimit exceeded for step 0; vmax = **********
You have bad coordinates on input. The first step is to use the "check"
command in cpptraj to look for bad bonds and close contacts.
But a second step is the double-check all your file names. You seem to
be doing a restart, so it is somewhat unusual to see a failure on step
0. Do a single step of minimization, and compare the energies to what
you had on the final step of the previous run. That might help find
some errors.
>
> Coordinate resetting cannot be accomplished,
> deviation is too large
> iter_cnt, my_bond_idx, i and j are : 3 889 1785 1787
Finally, you could look at atoms 1785 and 1787: is the geometry around
that area good?
....dac
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Received on Wed Nov 11 2020 - 06:00:04 PST
