Subject: Animations and Spartan

From: "Steve Hardinger" <[email-masked]>
Date: 7 Sep 1995 15:31:16 -0800

Subject:                              Time:  3:40 PM
  OFFICE MEMO         Animations and Spartan                Date:  9/7/95

Hello CClers...

I've been working with trying to animate the rotaion of n-butane with Spartan.
 Everything works very well, but I would like to improve the presentation. 
I'd like to know (1) can I change the speed at which the frames are presented,
and (2) how can I get the view to stay the saem, i.e, always along the c2-c3
bond axis?

Any suggestions will be helpful.  I'll post a summary if it all works out.

Steve Hardinger
California State University Fullerton
[email-masked]

---

From: [email-masked] (Harry C. Johnson)
Date: Thu, 7 Sep 95 17:11:14 -0700

>>>>> "Steve" == Steve Hardinger <[email-masked]> writes:

    Steve> I've been working with trying to animate the rotaion of
    Steve> n-butane with Spartan.  Everything works very well, but I
    Steve> would like to improve the presentation.  I'd like to know
    Steve> (1) can I change the speed at which the frames are
    Steve> presented, and (2) how can I get the view to stay the saem,
    Steve> i.e, always along the c2-c3 bond axis?

1) There is no current way to control the speed of the animations.  If
the animation is too fast (the usual case) you can generate more
conformers which will produce a smoother animation, or get a slower
machine 8^)  Also the addition of surfaces will often slow things down
considerably, so there is often a trade off between the rate of
animation of the structure alone, and the structure with surfaces.

Future versions of Spartan will most likely include some mechanism for
controlling the animation rate directly.

2) When animating a series of conformations it is usually desirable to
specify the 'NOMOVE' keyword in the setup dialog of the appropriate
energy calculation method (mechanics, semi-empirical, or ab initio).
Without NOMOVE the optimization methods will re-orient the molecule in
an attempt to recognize symmetry within the molecule.  It is usually
also desirable to specify 'ENFORCE' and 'DUPLCHECK=NONE' in the
conformational analysis setup as well.  This prevents the particular
dihedral of interest from changing as a result of optimization
(enforce), and also turns off duplicate checking.

Hope this helps!
-Harry

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