CCL: Hyperchem and Mopac2007



A list of free GUIs for MOPAC2007 is shown at http://www.openmopac.net/resellers.html

Cheers,
David Gallagher
CAChe Research


At 04:43 PM 9/18/2007, John McKelvey jmmckel##gmail.com wrote:
MOPAC2007 is free...and extremely fast.   Try PM6 in it.  It has a gui that works with WindowsXP.   Google MrMOPAC to locate Jimmy Stewart.



Cheers!

John McKelvey

On 9/18/07, Sina Türeli sinatureli++gmail.com < owner-chemistry-,-ccl.net> wrote:
I have a mg atom in my molecule that is ligated so I can not use mndo only... I also have the need to freeze many atoms thus it would be a pain to use mopac from conseole cause I have to manually change lots of 1's to 0's. Is there any gui you know of that can do that? I tried VEGA but VEGA does not support PM6. And I have problems running mopac from hyperchem...

On 9/18/07, John McKelvey jmmckel..gmail.com < owner-chemistry-#-ccl.net> wrote:
One has to be careful using mndo/d with main group elements.  Where hypervalent elements are not involved it should probably give about the same results as mndo.  How does plain mndo work for you under these circumstances?  I would put my bets on using MOPAC-2007; also try PM6 therein.

My $0.02.

john McKelvey

On 9/18/07, Sina Türeli sinatureli+/- gmail.com < owner-chemistry^^ccl.net> wrote:
Hmm for some reasons my questions did not appear... So I will post them here

When I do geometry optimization with mndo/d on a biomolecule after some time some of the atoms bond to each other while doing the same optimization in spartan with am1 or pm3 does not yield such results. What may be the cause of this, and how can I prevent that?

And also when I try to run mopac from hyperchem, it opens the input file but then it gives a "program teriminated with exit code 0"
error.. What may be the cause of this?

Thanks..


On 9/18/07, Sina T reli sinaturelia/gmail.com < owner-chemistry+/-ccl.net> wrote:

Sent to CCL by: "Sina  T  reli" [sinatureli]![gmail.com]
Hello,

I have a few questions regarding hyperchem.




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