On Fri, Aug 12, 2016, SUNHEE CHO wrote:
>
> I have a problem on minimization process
Looks like you don't have SHAKE turned on: that can lead to very bad behavior,
especially (but not only) with explicit solvent.
As Ross noted, you should carry out minimizations using the CPU version.
> I got RESTARTED DUE TO LINMIN FAILURE error
This is very common, and can generally be ignored if the minimization
otherwise proceeds normally. You might also want to try the xmin minimization
option, although that is generally not required.
> Hold the protein fixed
> 500.0
> RES 1 2334
> END
> END
This is a *very* strong restraint; consider using a force constant two orders
of magnitude smaller.
...dac
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Received on Fri Aug 12 2016 - 05:30:03 PDT
