On Wed, Mar 07, 2018, Abhilash J wrote:
>
> Thanks, Ruchika and Case for the help.
> Last restart file showed ligand far from the protein cavity.
> making a new restart file using autoimage command solved the issue.
Not sure if this is relevant or not: you should not use iwrap=1 in
simulations like this, since it may have been wrapping that caused the
symptoms you reported. [Of course, ignore this if you were not using
wrapping.]
(Regular readers of this list know that I think there are no types of
simulation where iwrap=1 is appropriate.)
....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Mar 07 2018 - 06:00:11 PST
