On Sun, Nov 01, 2020, Sadaf Rani wrote:
>
> ***** REPEATED LINMIN FAILURE *****
Please do an internet search on "Amber REPEATED LINMIN FAILURE". If you
really need to do thousands of minimization steps to get to a very low
minimium, then you should set ntmin=3.
If you are just minimizing to prepare for future MD, then see if things
look OK -- many people just ignore these errors, but only if the
energies seem stable and the DRMS values are fairly small (order of
0.1).
...dac
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Received on Mon Nov 02 2020 - 04:30:02 PST
