That worked great! Thanks!
Andrea
On Tue, Oct 22, 2019 at 12:22 PM Carlos Simmerling <
carlos.simmerling.gmail.com> wrote:
> Autoimage should work, otherwise combination of center and image.
>
> On Tue, Oct 22, 2019, 6:12 AM Andrea H. Kasun <andrea.h.kasun.gmail.com>
> wrote:
>
> > Dear Amber users,
> >
> > I have a problem with MD simulations of a small enzyme with its
> substrate.
> > When I use iwrap=1 option and the half of the substrate in the complex
> > crosses in the next simulation box the option automatically puts the
> > substrate in the center of the box without the enzyme. Eventually, after
> a
> > few ps the enzyme comes to the center also and the complex is made again.
> > Is there an option in cpptraj which can generate a full trajectory of an
> > enzyme with its substrate in active site? I trayed with the center option
> > in cpptraj, but no luck...
> >
> > Sincerely,
> > Andrea
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Oct 22 2019 - 04:00:01 PDT
