On Mon, Feb 24, 2014, Mele N. wrote:
> - first I tried to turn on shake during minimization but the
> minimization crash with the same error:
>
> Coordinate resetting (SHAKE) cannot be accomplished,
> deviation is too large
>
> - after this error I run a new minimization without shake and no problem.
How about trying an additional minimization with shake, starting from the
output of the first minimization? If these still have SHAKE failures, your
MD runs are all likely to fail as well.
Jason's suggestions about checking the box info are also good ones.
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Feb 24 2014 - 11:00:02 PST
